2-methyl-3-methylidene-6-(3,7,11,15-tetramethylhexadec-2-enylidene)cyclohexa-1,4-diene-1,4-diol

C28H46O2 — CID 91016608

IUPAC2-methyl-3-methylidene-6-(3,7,11,15-tetramethylhexadec-2-enylidene)cyclohexa-1,4-diene-1,4-diol
SMILESC=c1c(O)cc(=CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c1C
InChIInChI=1S/C28H46O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17-22,29-30H,6,8-16H2,1-5,7H3
InChIKeyYURHRGVLQFEVIV-UHFFFAOYSA-N
MW414.67 g/mol
LogP6.98
Rot. Bonds13

About 2-methyl-3-methylidene-6-(3,7,11,15-tetramethylhexadec-2-enylidene)cyclohexa-1,4-diene-1,4-diol

2-methyl-3-methylidene-6-(3,7,11,15-tetramethylhexadec-2-enylidene)cyclohexa-1,4-diene-1,4-diol (PubChem CID 91016608) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is 2-methyl-3-methylidene-6-(3,7,11,15-tetramethylhexadec-2-enylidene)cyclohexa-1,4-diene-1,4-diol.

Molecular Properties

Compound Name2-methyl-3-methylidene-6-(3,7,11,15-tetramethylhexadec-2-enylidene)cyclohexa-1,4-diene-1,4-diol
PubChem CID91016608
Molecular FormulaC28H46O2
Molecular Weight414.67 g/mol
Exact Mass414.35
IUPAC Name2-methyl-3-methylidene-6-(3,7,11,15-tetramethylhexadec-2-enylidene)cyclohexa-1,4-diene-1,4-diol
SMILESC=c1c(O)cc(=CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c1C
InChIInChI=1S/C28H46O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17-22,29-30H,6,8-16H2,1-5,7H3
InChIKeyYURHRGVLQFEVIV-UHFFFAOYSA-N
XLogP6.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

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CID 14138010
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CID 42627189
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylidene-6-(3,7,11,15-tetramethylhexadec-2-enylidene)cyclohexa-1,4-diene-1,4-diol?
The IUPAC name of 2-methyl-3-methylidene-6-(3,7,11,15-tetramethylhexadec-2-enylidene)cyclohexa-1,4-diene-1,4-diol (CID 91016608) is 2-methyl-3-methylidene-6-(3,7,11,15-tetramethylhexadec-2-enylidene)cyclohexa-1,4-diene-1,4-diol.
What is the SMILES notation for 2-methyl-3-methylidene-6-(3,7,11,15-tetramethylhexadec-2-enylidene)cyclohexa-1,4-diene-1,4-diol?
The canonical SMILES for 2-methyl-3-methylidene-6-(3,7,11,15-tetramethylhexadec-2-enylidene)cyclohexa-1,4-diene-1,4-diol is C=c1c(O)cc(=CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c1C.
What is the InChIKey of 2-methyl-3-methylidene-6-(3,7,11,15-tetramethylhexadec-2-enylidene)cyclohexa-1,4-diene-1,4-diol?
The InChIKey is YURHRGVLQFEVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17-22,29-30H,6,8-16H2,1-5,7H3.
What are the key properties of 2-methyl-3-methylidene-6-(3,7,11,15-tetramethylhexadec-2-enylidene)cyclohexa-1,4-diene-1,4-diol?
2-methyl-3-methylidene-6-(3,7,11,15-tetramethylhexadec-2-enylidene)cyclohexa-1,4-diene-1,4-diol has a molecular weight of 414.67 g/mol, XLogP of 6.98, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylidene-6-(3,7,11,15-tetramethylhexadec-2-enylidene)cyclohexa-1,4-diene-1,4-diol is sourced from PubChem (CID 91016608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).