2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde)

C97H124O16 — CID 158691617

IUPAC2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde)
SMILESC.C#CCCC(CCCCC)OC1CCCCO1.C=CCOc1cccc(C(O)C#CCCC(CCCCC)OC2CCCCO2)c1CC=C.C=CCOc1cccc(C=O)c1.C=CCOc1cccc(C=O)c1CC=C.C=CCOc1cccc(C=O)c1CC=C.C=CCc1c(O)cccc1C=O.O=Cc1cccc(O)c1
InChIInChI=1S/C28H40O4.C15H26O2.2C13H14O2.2C10H10O2.C7H6O2.CH4/c1-4-7-8-15-23(32-28-20-11-12-22-31-28)16-9-10-18-26(29)24-17-13-19-27(30-21-6-3)25(24)14-5-2;1-3-5-7-11-14(10-6-4-2)17-15-12-8-9-13-16-15;2*1-3-6-12-11(10-14)7-5-8-13(12)15-9-4-2;1-2-6-12-10-5-3-4-9(7-10)8-11;1-2-4-9-8(7-11)5-3-6-10(9)12;8-5-6-2-1-3-7(9)4-6;/h5-6,13,17,19,23,26,28-29H,2-4,7-9,11-12,14-16,20-22H2,1H3;2,14-15H,3,5-13H2,1H3;2*3-5,7-8,10H,1-2,6,9H2;2-5,7-8H,1,6H2;2-3,5-7,12H,1,4H2;1-5,9H;1H4
InChIKeyIGKMRGUHFQKHSE-UHFFFAOYSA-N
MW1546.04 g/mol
LogP21.60
Rot. Bonds42

About 2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde)

2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde) (PubChem CID 158691617) has the molecular formula C97H124O16 and a molecular weight of 1546.04 g/mol. Its IUPAC name is 2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde).

Molecular Properties

Compound Name2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde)
PubChem CID158691617
Molecular FormulaC97H124O16
Molecular Weight1546.04 g/mol
Exact Mass1544.89
IUPAC Name2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde)
SMILESC.C#CCCC(CCCCC)OC1CCCCO1.C=CCOc1cccc(C(O)C#CCCC(CCCCC)OC2CCCCO2)c1CC=C.C=CCOc1cccc(C=O)c1.C=CCOc1cccc(C=O)c1CC=C.C=CCOc1cccc(C=O)c1CC=C.C=CCc1c(O)cccc1C=O.O=Cc1cccc(O)c1
InChIInChI=1S/C28H40O4.C15H26O2.2C13H14O2.2C10H10O2.C7H6O2.CH4/c1-4-7-8-15-23(32-28-20-11-12-22-31-28)16-9-10-18-26(29)24-17-13-19-27(30-21-6-3)25(24)14-5-2;1-3-5-7-11-14(10-6-4-2)17-15-12-8-9-13-16-15;2*1-3-6-12-11(10-14)7-5-8-13(12)15-9-4-2;1-2-6-12-10-5-3-4-9(7-10)8-11;1-2-4-9-8(7-11)5-3-6-10(9)12;8-5-6-2-1-3-7(9)4-6;/h5-6,13,17,19,23,26,28-29H,2-4,7-9,11-12,14-16,20-22H2,1H3;2,14-15H,3,5-13H2,1H3;2*3-5,7-8,10H,1-2,6,9H2;2-5,7-8H,1,6H2;2-3,5-7,12H,1,4H2;1-5,9H;1H4
InChIKeyIGKMRGUHFQKHSE-UHFFFAOYSA-N
XLogP21.60
TPSA219.88 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds42
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001546.04
LogP ≤ 521.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde) with MolForge

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Related Compounds

(6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol
CID 11156084
tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane
CID 59906212
3-bromoprop-1-ene;1-ethyl-3-methylbenzene;1-ethyl-3-methyl-2-prop-2-enylbenzene;methane;1-methyl-3-[(2S,7S)-7-methyldodec-3-yn-2-yl]-2-prop-2-enylbenzene;(6S)-6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol;(6S)-6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-one;(4S)-4-methylnon-1-yne;(3-methylphenyl)methanol;3-methyl-2-prop-2-enylbenzaldehyde;(3-methyl-2-prop-2-enylphenyl)methanol;(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-yn-1-ol;2-oxopropanoyl chloride;phenyl-phosphanyl-[(2S)-pyrrolidin-2-yl]methanol;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
CID 160817214
2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane
CID 121279886
(4R)-4-(oxan-2-yloxy)nonanal
CID 54007361
2-hydroxy-5-[1-(oxan-2-yloxy)undecoxy]benzaldehyde
CID 21260827
(6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol
CID 137451301
6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol
CID 20743127
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
(5R)-5-(oxan-2-yloxy)undec-1-en-3-ol
CID 11832481
[4-[6-(oxan-2-yloxy)hexoxy]phenyl] 4-[6-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066827
N-[(2S)-2-cyano-1-[3-[(2S)-oxan-2-yl]oxy-2-prop-2-enylphenoxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672732

Frequently Asked Questions

What is the IUPAC name of 2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde)?
The IUPAC name of 2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde) (CID 158691617) is 2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde).
What is the SMILES notation for 2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde)?
The canonical SMILES for 2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde) is C.C#CCCC(CCCCC)OC1CCCCO1.C=CCOc1cccc(C(O)C#CCCC(CCCCC)OC2CCCCO2)c1CC=C.C=CCOc1cccc(C=O)c1.C=CCOc1cccc(C=O)c1CC=C.C=CCOc1cccc(C=O)c1CC=C.C=CCc1c(O)cccc1C=O.O=Cc1cccc(O)c1.
What is the InChIKey of 2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde)?
The InChIKey is IGKMRGUHFQKHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O4.C15H26O2.2C13H14O2.2C10H10O2.C7H6O2.CH4/c1-4-7-8-15-23(32-28-20-11-12-22-31-28)16-9-10-18-26(29)24-17-13-19-27(30-21-6-3)25(24)14-5-2;1-3-5-7-11-14(10-6-4-2)17-15-12-8-9-13-16-15;2*1-3-6-12-11(10-14)7-5-8-13(12)15-9-4-2;1-2-6-12-10-5-3-4-9(7-10)8-11;1-2-4-9-8(7-11)5-3-6-10(9)12;8-5-6-2-1-3-7(9)4-6;/h5-6,13,17,19,23,26,28-29H,2-4,7-9,11-12,14-16,20-22H2,1H3;2,14-15H,3,5-13H2,1H3;2*3-5,7-8,10H,1-2,6,9H2;2-5,7-8H,1,6H2;2-3,5-7,12H,1,4H2;1-5,9H;1H4.
What are the key properties of 2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde)?
2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde) has a molecular weight of 1546.04 g/mol, XLogP of 21.60, 42 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dec-1-yn-5-yloxyoxane;3-hydroxybenzaldehyde;3-hydroxy-2-prop-2-enylbenzaldehyde;methane;6-(oxan-2-yloxy)-1-(3-prop-2-enoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol;3-prop-2-enoxybenzaldehyde;bis(3-prop-2-enoxy-2-prop-2-enylbenzaldehyde) is sourced from PubChem (CID 158691617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).