1-hydroxydecyl benzoate

C17H26O3 — CID 54112556

IUPAC1-hydroxydecyl benzoate
SMILESCCCCCCCCCC(O)OC(=O)c1ccccc1
InChIInChI=1S/C17H26O3/c1-2-3-4-5-6-7-11-14-16(18)20-17(19)15-12-9-8-10-13-15/h8-10,12-13,16,18H,2-7,11,14H2,1H3
InChIKeyNICPURLYMGGNBQ-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.30
Rot. Bonds10

About 1-hydroxydecyl benzoate

1-hydroxydecyl benzoate (PubChem CID 54112556) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-hydroxydecyl benzoate.

Molecular Properties

Compound Name1-hydroxydecyl benzoate
PubChem CID54112556
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1-hydroxydecyl benzoate
SMILESCCCCCCCCCC(O)OC(=O)c1ccccc1
InChIInChI=1S/C17H26O3/c1-2-3-4-5-6-7-11-14-16(18)20-17(19)15-12-9-8-10-13-15/h8-10,12-13,16,18H,2-7,11,14H2,1H3
InChIKeyNICPURLYMGGNBQ-UHFFFAOYSA-N
XLogP4.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-hydroxybutyl benzoate
CID 23042733
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
decan-4-yl benzoate
CID 13141769
1-phenylhexyl benzoate
CID 57263824
octan-3-yl benzoate
CID 12820016
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
13-benzoyloxy-12-hydroxyoctadecanoic acid
CID 139317358
(1-methoxy-1-oxoheptan-2-yl) benzoate
CID 13122642
1,3-dihydroxypropyl benzoate;methoxymethane
CID 175588671
(3-hydroxy-2-methylundec-4-yn-6-yl) benzoate
CID 134880441
[(1R)-1-dimethoxyphosphoryldodecyl] benzoate
CID 102395340
[(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate
CID 122231048

Frequently Asked Questions

What is the IUPAC name of 1-hydroxydecyl benzoate?
The IUPAC name of 1-hydroxydecyl benzoate (CID 54112556) is 1-hydroxydecyl benzoate.
What is the SMILES notation for 1-hydroxydecyl benzoate?
The canonical SMILES for 1-hydroxydecyl benzoate is CCCCCCCCCC(O)OC(=O)c1ccccc1.
What is the InChIKey of 1-hydroxydecyl benzoate?
The InChIKey is NICPURLYMGGNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-2-3-4-5-6-7-11-14-16(18)20-17(19)15-12-9-8-10-13-15/h8-10,12-13,16,18H,2-7,11,14H2,1H3.
What are the key properties of 1-hydroxydecyl benzoate?
1-hydroxydecyl benzoate has a molecular weight of 278.39 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxydecyl benzoate is sourced from PubChem (CID 54112556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).