benzoic acid;decan-5-ol

C17H28O3 — CID 71345643

IUPACbenzoic acid;decan-5-ol
SMILESCCCCCC(O)CCCC.O=C(O)c1ccccc1
InChIInChI=1S/C10H22O.C7H6O2/c1-3-5-7-9-10(11)8-6-4-2;8-7(9)6-4-2-1-3-5-6/h10-11H,3-9H2,1-2H3;1-5H,(H,8,9)
InChIKeyWASHNSIZHSJUBA-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.50
Rot. Bonds8

About benzoic acid;decan-5-ol

benzoic acid;decan-5-ol (PubChem CID 71345643) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is benzoic acid;decan-5-ol.

Molecular Properties

Compound Namebenzoic acid;decan-5-ol
PubChem CID71345643
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Namebenzoic acid;decan-5-ol
SMILESCCCCCC(O)CCCC.O=C(O)c1ccccc1
InChIInChI=1S/C10H22O.C7H6O2/c1-3-5-7-9-10(11)8-6-4-2;8-7(9)6-4-2-1-3-5-6/h10-11H,3-9H2,1-2H3;1-5H,(H,8,9)
InChIKeyWASHNSIZHSJUBA-UHFFFAOYSA-N
XLogP4.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.50
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

3-hydroxy-1-phenyloctan-1-one
CID 11127809
benzoic acid;dec-1-ene-4,6-diol
CID 68742296
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;tridecan-1-ol
CID 67710151
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate
CID 69493926
benzoic acid;tetradecylphosphane
CID 175118977
benzoic acid;1-pentoxypentane
CID 70815519
2-pentyl-1-phenylheptan-1-one
CID 67882345

Frequently Asked Questions

What is the IUPAC name of benzoic acid;decan-5-ol?
The IUPAC name of benzoic acid;decan-5-ol (CID 71345643) is benzoic acid;decan-5-ol.
What is the SMILES notation for benzoic acid;decan-5-ol?
The canonical SMILES for benzoic acid;decan-5-ol is CCCCCC(O)CCCC.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;decan-5-ol?
The InChIKey is WASHNSIZHSJUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O.C7H6O2/c1-3-5-7-9-10(11)8-6-4-2;8-7(9)6-4-2-1-3-5-6/h10-11H,3-9H2,1-2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;decan-5-ol?
benzoic acid;decan-5-ol has a molecular weight of 280.41 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;decan-5-ol is sourced from PubChem (CID 71345643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).