2-pentadeca-1,3,5-trienylbenzene-1,3-diol

C21H30O2 — CID 91476848

IUPAC2-pentadeca-1,3,5-trienylbenzene-1,3-diol
SMILESCCCCCCCCCC=CC=CC=Cc1c(O)cccc1O
InChIInChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(22)17-15-18-21(19)23/h10-18,22-23H,2-9H2,1H3
InChIKeyZVWMNKSPZIALOL-UHFFFAOYSA-N
MW314.47 g/mol
LogP6.36
Rot. Bonds11

About 2-pentadeca-1,3,5-trienylbenzene-1,3-diol

2-pentadeca-1,3,5-trienylbenzene-1,3-diol (PubChem CID 91476848) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-pentadeca-1,3,5-trienylbenzene-1,3-diol.

Molecular Properties

Compound Name2-pentadeca-1,3,5-trienylbenzene-1,3-diol
PubChem CID91476848
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name2-pentadeca-1,3,5-trienylbenzene-1,3-diol
SMILESCCCCCCCCCC=CC=CC=Cc1c(O)cccc1O
InChIInChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(22)17-15-18-21(19)23/h10-18,22-23H,2-9H2,1H3
InChIKeyZVWMNKSPZIALOL-UHFFFAOYSA-N
XLogP6.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-heptadeca-1,3,5-trienylphenol
CID 175776848
[(1E,3E)-undeca-1,3-dienyl]benzene
CID 10633133
octadeca-1,3-dienylbenzene
CID 54155436
2-octa-1,3-dienylphenol
CID 54092888
3-dec-1-enylbenzene-1,2-diol
CID 139606028
(22E)-heptatetraconta-22,24-diene
CID 56629131
2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde
CID 162816221
2-methyl-3-pentadec-1-enylphenol
CID 69052424
(5E,7E)-hexadeca-5,7-diene
CID 13032294
(5Z,7Z)-pentadeca-5,7-diene
CID 14270938
(1E)-octadeca-1,3,5-trien-1-ol
CID 175012248
(1E)-docosa-1,3,5,7,9,11-hexaen-1-ol
CID 173206740

Frequently Asked Questions

What is the IUPAC name of 2-pentadeca-1,3,5-trienylbenzene-1,3-diol?
The IUPAC name of 2-pentadeca-1,3,5-trienylbenzene-1,3-diol (CID 91476848) is 2-pentadeca-1,3,5-trienylbenzene-1,3-diol.
What is the SMILES notation for 2-pentadeca-1,3,5-trienylbenzene-1,3-diol?
The canonical SMILES for 2-pentadeca-1,3,5-trienylbenzene-1,3-diol is CCCCCCCCCC=CC=CC=Cc1c(O)cccc1O.
What is the InChIKey of 2-pentadeca-1,3,5-trienylbenzene-1,3-diol?
The InChIKey is ZVWMNKSPZIALOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(22)17-15-18-21(19)23/h10-18,22-23H,2-9H2,1H3.
What are the key properties of 2-pentadeca-1,3,5-trienylbenzene-1,3-diol?
2-pentadeca-1,3,5-trienylbenzene-1,3-diol has a molecular weight of 314.47 g/mol, XLogP of 6.36, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadeca-1,3,5-trienylbenzene-1,3-diol is sourced from PubChem (CID 91476848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).