2-hydroxy-6-tridec-8-enylbenzoic acid

C20H30O3 — CID 73188302

IUPAC2-hydroxy-6-tridec-8-enylbenzoic acid
SMILESCCCCC=CCCCCCCCc1cccc(O)c1C(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h5-6,13,15-16,21H,2-4,7-12,14H2,1H3,(H,22,23)
InChIKeyVTTMIYITDPUEFZ-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.72
Rot. Bonds12

About 2-hydroxy-6-tridec-8-enylbenzoic acid

2-hydroxy-6-tridec-8-enylbenzoic acid (PubChem CID 73188302) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-hydroxy-6-tridec-8-enylbenzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-tridec-8-enylbenzoic acid
PubChem CID73188302
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name2-hydroxy-6-tridec-8-enylbenzoic acid
SMILESCCCCC=CCCCCCCCc1cccc(O)c1C(=O)O
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h5-6,13,15-16,21H,2-4,7-12,14H2,1H3,(H,22,23)
InChIKeyVTTMIYITDPUEFZ-UHFFFAOYSA-N
XLogP5.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.72
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-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
2-hydroxy-6-(16-hydroxyheptadec-8-enyl)benzoic acid
CID 75048986
2-hydroxy-6-(12-oxoheptadecyl)benzoic acid
CID 146683504
ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate
CID 102317584
2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid
CID 22665100
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
3-[(7E,10E)-pentadeca-7,10-dienyl]benzene-1,2-diol
CID 6446932
2-hydroxy-6-(15-hydroxypentadecyl)benzoic acid
CID 177472743
2-hydroxy-6-(5-hydroxypentyl)benzoic acid
CID 127037290
3-tetradecylphthalic acid
CID 22912670
3-dodecylphthalic acid
CID 19855185

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-tridec-8-enylbenzoic acid?
The IUPAC name of 2-hydroxy-6-tridec-8-enylbenzoic acid (CID 73188302) is 2-hydroxy-6-tridec-8-enylbenzoic acid.
What is the SMILES notation for 2-hydroxy-6-tridec-8-enylbenzoic acid?
The canonical SMILES for 2-hydroxy-6-tridec-8-enylbenzoic acid is CCCCC=CCCCCCCCc1cccc(O)c1C(=O)O.
What is the InChIKey of 2-hydroxy-6-tridec-8-enylbenzoic acid?
The InChIKey is VTTMIYITDPUEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h5-6,13,15-16,21H,2-4,7-12,14H2,1H3,(H,22,23).
What are the key properties of 2-hydroxy-6-tridec-8-enylbenzoic acid?
2-hydroxy-6-tridec-8-enylbenzoic acid has a molecular weight of 318.46 g/mol, XLogP of 5.72, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-tridec-8-enylbenzoic acid is sourced from PubChem (CID 73188302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).