(6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium

C23H33O2Y- — CID 147024301

IUPAC(6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium
SMILESC=CCc1c(C)[c-]cc(C)c1C(O)C#CCC[C@H](CCCCC)OC.[Y]
InChIInChI=1S/C23H33O2.Y/c1-6-8-9-13-20(25-5)14-10-11-15-22(24)23-19(4)17-16-18(3)21(23)12-7-2;/h7,17,20,22,24H,2,6,8-10,12-14H2,1,3-5H3;/q-1;/t20-,22?;/m0./s1
InChIKeyLTBJAOMSGVNTFF-CNAJMHLNSA-N
MW430.42 g/mol
LogP5.24
Rot. Bonds10

About (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium

(6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium (PubChem CID 147024301) has the molecular formula C23H33O2Y- and a molecular weight of 430.42 g/mol. Its IUPAC name is (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium.

Molecular Properties

Compound Name(6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium
PubChem CID147024301
Molecular FormulaC23H33O2Y-
Molecular Weight430.42 g/mol
Exact Mass430.15
IUPAC Name(6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium
SMILESC=CCc1c(C)[c-]cc(C)c1C(O)C#CCC[C@H](CCCCC)OC.[Y]
InChIInChI=1S/C23H33O2.Y/c1-6-8-9-13-20(25-5)14-10-11-15-22(24)23-19(4)17-16-18(3)21(23)12-7-2;/h7,17,20,22,24H,2,6,8-10,12-14H2,1,3-5H3;/q-1;/t20-,22?;/m0./s1
InChIKeyLTBJAOMSGVNTFF-CNAJMHLNSA-N
XLogP5.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene
CID 157251866
6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol
CID 20743127
(1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol
CID 56640235
(6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol
CID 11156084
(6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol
CID 142989068
(6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol
CID 137451301
4-methoxynon-1-ene
CID 13284925
tert-butyl-dimethyl-[(1S,6S)-1-(3-methyl-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)undec-2-ynoxy]silane
CID 59906212
(4S,6R)-6-methoxydodec-1-en-4-ol
CID 11095973
(5S)-5-methoxyundecane
CID 118889956
(1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol
CID 101224445
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

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium?
The IUPAC name of (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium (CID 147024301) is (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium.
What is the SMILES notation for (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium?
The canonical SMILES for (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium is C=CCc1c(C)[c-]cc(C)c1C(O)C#CCC[C@H](CCCCC)OC.[Y].
What is the InChIKey of (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium?
The InChIKey is LTBJAOMSGVNTFF-CNAJMHLNSA-N. The full InChI is InChI=1S/C23H33O2.Y/c1-6-8-9-13-20(25-5)14-10-11-15-22(24)23-19(4)17-16-18(3)21(23)12-7-2;/h7,17,20,22,24H,2,6,8-10,12-14H2,1,3-5H3;/q-1;/t20-,22?;/m0./s1.
What are the key properties of (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium?
(6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium has a molecular weight of 430.42 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium is sourced from PubChem (CID 147024301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).