2-hexadec-2-enyl-5-methylbenzene-1,4-diol

C23H38O2 — CID 67844524

IUPAC2-hexadec-2-enyl-5-methylbenzene-1,4-diol
SMILESCCCCCCCCCCCCCC=CCc1cc(O)c(C)cc1O
InChIInChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19-22(24)20(2)18-23(21)25/h15-16,18-19,24-25H,3-14,17H2,1-2H3
InChIKeyVUQJLHZEMYIOKC-UHFFFAOYSA-N
MW346.56 g/mol
LogP7.21
Rot. Bonds14

About 2-hexadec-2-enyl-5-methylbenzene-1,4-diol

2-hexadec-2-enyl-5-methylbenzene-1,4-diol (PubChem CID 67844524) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 2-hexadec-2-enyl-5-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-hexadec-2-enyl-5-methylbenzene-1,4-diol
PubChem CID67844524
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name2-hexadec-2-enyl-5-methylbenzene-1,4-diol
SMILESCCCCCCCCCCCCCC=CCc1cc(O)c(C)cc1O
InChIInChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19-22(24)20(2)18-23(21)25/h15-16,18-19,24-25H,3-14,17H2,1-2H3
InChIKeyVUQJLHZEMYIOKC-UHFFFAOYSA-N
XLogP7.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-5-pentadecylphenol
CID 166008290
3-dec-2-enyl-4-hydroxybenzoic acid
CID 158619955
4-hydroxy-3-[(E)-oct-2-enyl]benzaldehyde
CID 19375121
5-[(E)-heptadec-2-enyl]benzene-1,3-diol
CID 131752392
5-pentadeca-2,8-dienylbenzene-1,3-diol
CID 75111208
2-ethyl-4-methyl-6-octylbenzene-1,3-diol
CID 154087783
2-[[4-[[4-[[4-[(4-ethyl-2,5-dihydroxyphenyl)methyl]-2,5-dihydroxyphenyl]methyl]-2,5-dihydroxyphenyl]methyl]-2,5-dihydroxyphenyl]methyl]-5-methylbenzene-1,4-diol
CID 153496913
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
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(E)-docos-6-ene
CID 22172020
(24Z)-hexatriaconta-9,24-diene
CID 173127472

Frequently Asked Questions

What is the IUPAC name of 2-hexadec-2-enyl-5-methylbenzene-1,4-diol?
The IUPAC name of 2-hexadec-2-enyl-5-methylbenzene-1,4-diol (CID 67844524) is 2-hexadec-2-enyl-5-methylbenzene-1,4-diol.
What is the SMILES notation for 2-hexadec-2-enyl-5-methylbenzene-1,4-diol?
The canonical SMILES for 2-hexadec-2-enyl-5-methylbenzene-1,4-diol is CCCCCCCCCCCCCC=CCc1cc(O)c(C)cc1O.
What is the InChIKey of 2-hexadec-2-enyl-5-methylbenzene-1,4-diol?
The InChIKey is VUQJLHZEMYIOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19-22(24)20(2)18-23(21)25/h15-16,18-19,24-25H,3-14,17H2,1-2H3.
What are the key properties of 2-hexadec-2-enyl-5-methylbenzene-1,4-diol?
2-hexadec-2-enyl-5-methylbenzene-1,4-diol has a molecular weight of 346.56 g/mol, XLogP of 7.21, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadec-2-enyl-5-methylbenzene-1,4-diol is sourced from PubChem (CID 67844524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).