3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol

C21H32O2 — CID 6446932

IUPAC3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol
SMILESCCCC/C=C/C/C=C/CCCCCCc1cccc(O)c1O
InChIInChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h5-6,8-9,15,17-18,22-23H,2-4,7,10-14,16H2,1H3/b6-5+,9-8+
InChIKeyADQRHHAWQDNVQI-HHWLVVFRSA-N
MW316.49 g/mol
LogP6.28
Rot. Bonds12

About 3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol

3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol (PubChem CID 6446932) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol
PubChem CID6446932
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol
SMILESCCCC/C=C/C/C=C/CCCCCCc1cccc(O)c1O
InChIInChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h5-6,8-9,15,17-18,22-23H,2-4,7,10-14,16H2,1H3/b6-5+,9-8+
InChIKeyADQRHHAWQDNVQI-HHWLVVFRSA-N
XLogP6.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(8E,11E)-pentadeca-8,11-dienyl]benzene-1,2-diol;3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol;3-[(E)-pentadec-8-enyl]benzene-1,2-diol
CID 5478165
3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol
CID 162927322
2-hydroxy-6-tridec-8-enylbenzoic acid
CID 73188302
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
1-[(E)-undec-6-enyl]naphthalene
CID 101304389
3-(13-butoxytridecyl)benzene-1,2-diol
CID 154435829
3-(6-butoxyhexyl)benzene-1,2-diol
CID 154435441
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835
1-[(E)-octadec-13-enyl]naphthalene
CID 101307634
1-[(E)-pentadec-7-enyl]naphthalene
CID 101307533
1-[(E)-heptadec-10-enyl]naphthalene
CID 101307596

Frequently Asked Questions

What is the IUPAC name of 3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol?
The IUPAC name of 3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol (CID 6446932) is 3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol?
The canonical SMILES for 3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol is CCCC/C=C/C/C=C/CCCCCCc1cccc(O)c1O.
What is the InChIKey of 3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol?
The InChIKey is ADQRHHAWQDNVQI-HHWLVVFRSA-N. The full InChI is InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h5-6,8-9,15,17-18,22-23H,2-4,7,10-14,16H2,1H3/b6-5+,9-8+.
What are the key properties of 3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol?
3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol has a molecular weight of 316.49 g/mol, XLogP of 6.28, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol is sourced from PubChem (CID 6446932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).