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

C63H96O6 — CID 5478165

IUPAC3-[(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
SMILESC=CC/C=C/C/C=C/CCCCCCCc1cccc(O)c1O.CCC/C=C/C/C=C/CCCCCCCc1cccc(O)c1O.CCCCCC/C=C/CCCCCCCc1cccc(O)c1O
InChIInChI=1S/C21H34O2.C21H32O2.C21H30O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h7-8,15,17-18,22-23H,2-6,9-14,16H2,1H3;4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3;2,4-5,7-8,15,17-18,22-23H,1,3,6,9-14,16H2/b8-7+;2*5-4+,8-7+
InChIKeyMMJLLUHNBNXQDL-XSBYHUFWSA-N
MW949.45 g/mol
LogP18.85
Rot. Bonds37

About 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

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 (PubChem CID 5478165) has the molecular formula C63H96O6 and a molecular weight of 949.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID5478165
Molecular FormulaC63H96O6
Molecular Weight949.45 g/mol
Exact Mass948.72
IUPAC Name3-[(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
SMILESC=CC/C=C/C/C=C/CCCCCCCc1cccc(O)c1O.CCC/C=C/C/C=C/CCCCCCCc1cccc(O)c1O.CCCCCC/C=C/CCCCCCCc1cccc(O)c1O
InChIInChI=1S/C21H34O2.C21H32O2.C21H30O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h7-8,15,17-18,22-23H,2-6,9-14,16H2,1H3;4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3;2,4-5,7-8,15,17-18,22-23H,1,3,6,9-14,16H2/b8-7+;2*5-4+,8-7+
InChIKeyMMJLLUHNBNXQDL-XSBYHUFWSA-N
XLogP18.85
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.45
LogP ≤ 518.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 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 with MolForge

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Related Compounds

3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol
CID 6446932
3-[16-(2-hydroxy-3-methylphenyl)hexadeca-5,8-dienyl]benzene-1,2-diol
CID 162927322
2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid;3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]phenol;5-pentadecylbenzene-1,3-diol
CID 167577274
(4Z)-dodeca-1,4-diene
CID 12525542
pentadeca-1,4,9-triene
CID 174048539
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835
pentadeca-1,4,8-triene
CID 174048494
hexadeca-1,4,8-triene
CID 174048525
(6Z,9Z)-heptadeca-1,6,9-triene
CID 56936104
(4Z,7Z)-hexadeca-4,7-diene
CID 140664011

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC/C=C/C/C=C/CCCCCCCc1cccc(O)c1O.CCC/C=C/C/C=C/CCCCCCCc1cccc(O)c1O.CCCCCC/C=C/CCCCCCCc1cccc(O)c1O.
What is the InChIKey of 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?
The InChIKey is MMJLLUHNBNXQDL-XSBYHUFWSA-N. The full InChI is InChI=1S/C21H34O2.C21H32O2.C21H30O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h7-8,15,17-18,22-23H,2-6,9-14,16H2,1H3;4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3;2,4-5,7-8,15,17-18,22-23H,1,3,6,9-14,16H2/b8-7+;2*5-4+,8-7+.
What are the key properties of 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?
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 has a molecular weight of 949.45 g/mol, XLogP of 18.85, 37 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5478165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).