4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol

C21H30O2 — CID 101225650

IUPAC4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol
SMILESC=CC/C=C/C/C=C\CCCCCCCc1ccc(O)c(O)c1
InChIInChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-17-20(22)21(23)18-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4+,8-7-
InChIKeyFBCSIUOKEHINEX-HTKRNXBHSA-N
MW314.47 g/mol
LogP6.06
Rot. Bonds12

About 4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol

4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol (PubChem CID 101225650) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol
PubChem CID101225650
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol
SMILESC=CC/C=C/C/C=C\CCCCCCCc1ccc(O)c(O)c1
InChIInChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-17-20(22)21(23)18-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4+,8-7-
InChIKeyFBCSIUOKEHINEX-HTKRNXBHSA-N
XLogP6.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 56.06
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'}

Analyze 4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol with MolForge

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Related Compounds

2-[[2-hydroxy-3-[[2-hydroxy-5-[[2-hydroxy-4-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]phenol
CID 168968677
1-methyl-3-[(8E,11E)-pentadeca-8,11,14-trienyl]benzene
CID 142383088
1-(3,4-dihydroxyphenyl)docos-13-en-5-one
CID 85190896
4-(10-phenyldecyl)benzene-1,2-diol
CID 14057488
2-methyl-5-[(8Z,11E)-pentadeca-8,11-dienyl]benzene-1,3-diol
CID 131752491
4-(4-phenylbutyl)benzene-1,2-diol
CID 15135539
3-(3,4-dihydroxyphenyl)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 11282406
N-[2-(3,4-dihydroxyphenyl)ethyl]octadeca-5,9,12-trienamide
CID 91123164
4-tetradec-13-enylphenol
CID 157380665
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
2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
CID 67602117
4-[4-(4-hydroxy-3-prop-2-enoxyphenyl)butyl]-2-prop-2-enoxyphenol
CID 54520088

Frequently Asked Questions

What is the IUPAC name of 4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol?
The IUPAC name of 4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol (CID 101225650) is 4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol?
The canonical SMILES for 4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol is C=CC/C=C/C/C=C\CCCCCCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol?
The InChIKey is FBCSIUOKEHINEX-HTKRNXBHSA-N. The full InChI is InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-17-20(22)21(23)18-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4+,8-7-.
What are the key properties of 4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol?
4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol has a molecular weight of 314.47 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,2-diol is sourced from PubChem (CID 101225650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).