benzoic acid;tridecan-1-ol

C20H34O3 — CID 67710151

IUPACbenzoic acid;tridecan-1-ol
SMILESCCCCCCCCCCCCCO.O=C(O)c1ccccc1
InChIInChI=1S/C13H28O.C7H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;8-7(9)6-4-2-1-3-5-6/h14H,2-13H2,1H3;1-5H,(H,8,9)
InChIKeyTXIVTRMFEJXGFH-UHFFFAOYSA-N
MW322.49 g/mol
LogP5.67
Rot. Bonds12

About benzoic acid;tridecan-1-ol

benzoic acid;tridecan-1-ol (PubChem CID 67710151) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is benzoic acid;tridecan-1-ol.

Molecular Properties

Compound Namebenzoic acid;tridecan-1-ol
PubChem CID67710151
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Namebenzoic acid;tridecan-1-ol
SMILESCCCCCCCCCCCCCO.O=C(O)c1ccccc1
InChIInChI=1S/C13H28O.C7H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;8-7(9)6-4-2-1-3-5-6/h14H,2-13H2,1H3;1-5H,(H,8,9)
InChIKeyTXIVTRMFEJXGFH-UHFFFAOYSA-N
XLogP5.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;bis(propan-1-ol)
CID 175024841
benzoic acid;4-butyloctane-1,4-diol
CID 174461448
benzoic acid;tetradecylphosphane
CID 175118977
benzoic acid;octan-2-one
CID 174815510
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
benzoic acid;1-pentoxypentane
CID 70815519
benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
CID 175115715
sodium;benzoic acid;octan-1-one
CID 174690218
diphenylmethanone;heptanal;heptan-1-ol
CID 158829151
hexan-1-ol;5-methylbenzene-1,3-dicarboxylic acid
CID 174402380

Frequently Asked Questions

What is the IUPAC name of benzoic acid;tridecan-1-ol?
The IUPAC name of benzoic acid;tridecan-1-ol (CID 67710151) is benzoic acid;tridecan-1-ol.
What is the SMILES notation for benzoic acid;tridecan-1-ol?
The canonical SMILES for benzoic acid;tridecan-1-ol is CCCCCCCCCCCCCO.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;tridecan-1-ol?
The InChIKey is TXIVTRMFEJXGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O.C7H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14;8-7(9)6-4-2-1-3-5-6/h14H,2-13H2,1H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;tridecan-1-ol?
benzoic acid;tridecan-1-ol has a molecular weight of 322.49 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;tridecan-1-ol is sourced from PubChem (CID 67710151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).