2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol

C22H34O2 — CID 131752491

IUPAC2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol
SMILESCCC/C=C/C/C=C\CCCCCCCc1cc(O)c(C)c(O)c1
InChIInChI=1S/C22H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h5-6,8-9,17-18,23-24H,3-4,7,10-16H2,1-2H3/b6-5+,9-8-
InChIKeyIZGYQWUVUWZOPQ-NKEWZBFXSA-N
MW330.51 g/mol
LogP6.59
Rot. Bonds12

About 2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol

2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol (PubChem CID 131752491) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol
PubChem CID131752491
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol
SMILESCCC/C=C/C/C=C\CCCCCCCc1cc(O)c(C)c(O)c1
InChIInChI=1S/C22H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h5-6,8-9,17-18,23-24H,3-4,7,10-16H2,1-2H3/b6-5+,9-8-
InChIKeyIZGYQWUVUWZOPQ-NKEWZBFXSA-N
XLogP6.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[(Z)-tridec-8-enyl]benzene-1,3-diol
CID 6440454
5-[(E)-pentadec-8-enyl]benzene-1,3-diol
CID 6916254
5-[(E)-pentadec-10-enyl]benzene-1,3-diol
CID 101304434
5-tridec-8-enylbenzene-1,3-diol
CID 53436336
[(8E,11E)-pentadeca-8,11-dienyl]benzene
CID 173434381
5-[(E)-heptadec-4-enyl]benzene-1,3-diol
CID 11348570
(4Z,7Z)-hexadeca-4,7-diene
CID 140664011
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
2-hexadec-5-enyl-3-methylbenzene-1,4-diol
CID 67637176
4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol
CID 101225650
docosa-4,7,11-triene
CID 141035180
5-undec-3-enylbenzene-1,3-diol
CID 71437101

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol?
The IUPAC name of 2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol (CID 131752491) is 2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol.
What is the SMILES notation for 2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol?
The canonical SMILES for 2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol is CCC/C=C/C/C=C\CCCCCCCc1cc(O)c(C)c(O)c1.
What is the InChIKey of 2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol?
The InChIKey is IZGYQWUVUWZOPQ-NKEWZBFXSA-N. The full InChI is InChI=1S/C22H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h5-6,8-9,17-18,23-24H,3-4,7,10-16H2,1-2H3/b6-5+,9-8-.
What are the key properties of 2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol?
2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol has a molecular weight of 330.51 g/mol, XLogP of 6.59, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol is sourced from PubChem (CID 131752491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).