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

C64H96O6 — CID 167577274

IUPAC2-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
SMILESC=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1.C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O.CCCCCCCCCCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C22H30O3.C21H36O2.C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25);16-18,22-23H,2-15H2,1H3;2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2/b5-4-,8-7-;;5-4-,8-7-
InChIKeyGSBVDCNCUITUEK-OSOZUFEUSA-N
MW961.47 g/mol
LogP19.14
Rot. Bonds39

About 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

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 (PubChem CID 167577274) has the molecular formula C64H96O6 and a molecular weight of 961.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID167577274
Molecular FormulaC64H96O6
Molecular Weight961.47 g/mol
Exact Mass960.72
IUPAC Name2-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
SMILESC=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1.C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O.CCCCCCCCCCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C22H30O3.C21H36O2.C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25);16-18,22-23H,2-15H2,1H3;2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2/b5-4-,8-7-;;5-4-,8-7-
InChIKeyGSBVDCNCUITUEK-OSOZUFEUSA-N
XLogP19.14
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.47
LogP ≤ 519.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1.C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O.CCCCCCCCCCCCCCCc1cc(O)cc(O)c1.
What is the InChIKey of 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?
The InChIKey is GSBVDCNCUITUEK-OSOZUFEUSA-N. The full InChI is InChI=1S/C22H30O3.C21H36O2.C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25);16-18,22-23H,2-15H2,1H3;2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2/b5-4-,8-7-;;5-4-,8-7-.
What are the key properties of 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?
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 has a molecular weight of 961.47 g/mol, XLogP of 19.14, 39 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167577274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).