methane;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-ol;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one

C33H42O8 — CID 163821993

IUPACmethane;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-ol;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one
SMILESC.C=CCc1c(OC)cccc1C(=O)C#CCOCOC.C=CCc1c(OC)cccc1C(O)C#CCOCOC
InChIInChI=1S/C16H20O4.C16H18O4.CH4/c2*1-4-7-14-13(8-5-10-16(14)19-3)15(17)9-6-11-20-12-18-2;/h4-5,8,10,15,17H,1,7,11-12H2,2-3H3;4-5,8,10H,1,7,11-12H2,2-3H3;1H4
InChIKeyNWEOVSHNWQVVFV-UHFFFAOYSA-N
MW566.69 g/mol
LogP4.95
Rot. Bonds14

About methane;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-ol;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one

methane;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-ol;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one (PubChem CID 163821993) has the molecular formula C33H42O8 and a molecular weight of 566.69 g/mol. Its IUPAC name is methane;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-ol;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one.

Molecular Properties

Compound Namemethane;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-ol;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one
PubChem CID163821993
Molecular FormulaC33H42O8
Molecular Weight566.69 g/mol
Exact Mass566.29
IUPAC Namemethane;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-ol;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one
SMILESC.C=CCc1c(OC)cccc1C(=O)C#CCOCOC.C=CCc1c(OC)cccc1C(O)C#CCOCOC
InChIInChI=1S/C16H20O4.C16H18O4.CH4/c2*1-4-7-14-13(8-5-10-16(14)19-3)15(17)9-6-11-20-12-18-2;/h4-5,8,10,15,17H,1,7,11-12H2,2-3H3;4-5,8,10H,1,7,11-12H2,2-3H3;1H4
InChIKeyNWEOVSHNWQVVFV-UHFFFAOYSA-N
XLogP4.95
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 163526633
CID 163526633
(6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol
CID 137451301
1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one
CID 121271672
1-[3-(methoxymethoxy)-2-prop-2-enylphenyl]ethanone
CID 20590669
1,3-dimethoxy-2-prop-2-enylbenzene
CID 3014232
iodophosphanyl 3-methoxy-2-(prop-2-enoxymethyl)benzoate
CID 89409625
[(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate
CID 177439382
3-methoxy-2-(methoxymethyl)benzoic acid
CID 59838599
6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol
CID 20743127
(2,6-dimethoxyphenyl)-[2-(methoxymethoxy)phenyl]methanol
CID 101068033
[2-[3-[3-methoxy-2-(methoxymethoxy)phenyl]prop-2-ynoyl]phenyl] methyl carbonate
CID 102340360
2-[6-(3-methoxy-2-prop-2-enylphenyl)hept-4-ynoxy]oxane
CID 121279886

Frequently Asked Questions

What is the IUPAC name of methane;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-ol;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one?
The IUPAC name of methane;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-ol;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one (CID 163821993) is methane;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-ol;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one.
What is the SMILES notation for methane;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-ol;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one?
The canonical SMILES for methane;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-ol;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one is C.C=CCc1c(OC)cccc1C(=O)C#CCOCOC.C=CCc1c(OC)cccc1C(O)C#CCOCOC.
What is the InChIKey of methane;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-ol;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one?
The InChIKey is NWEOVSHNWQVVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4.C16H18O4.CH4/c2*1-4-7-14-13(8-5-10-16(14)19-3)15(17)9-6-11-20-12-18-2;/h4-5,8,10,15,17H,1,7,11-12H2,2-3H3;4-5,8,10H,1,7,11-12H2,2-3H3;1H4.
What are the key properties of methane;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-ol;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one?
methane;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-ol;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one has a molecular weight of 566.69 g/mol, XLogP of 4.95, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-ol;4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one is sourced from PubChem (CID 163821993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).