octan-3-yl benzoate

C15H22O2 — CID 12820016

IUPACoctan-3-yl benzoate
SMILESCCCCCC(CC)OC(=O)c1ccccc1
InChIInChI=1S/C15H22O2/c1-3-5-7-12-14(4-2)17-15(16)13-10-8-6-9-11-13/h6,8-11,14H,3-5,7,12H2,1-2H3
InChIKeyBMVPGSDZBWHZAT-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.20
Rot. Bonds7

About octan-3-yl benzoate

octan-3-yl benzoate (PubChem CID 12820016) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is octan-3-yl benzoate.

Molecular Properties

Compound Nameoctan-3-yl benzoate
PubChem CID12820016
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Nameoctan-3-yl benzoate
SMILESCCCCCC(CC)OC(=O)c1ccccc1
InChIInChI=1S/C15H22O2/c1-3-5-7-12-14(4-2)17-15(16)13-10-8-6-9-11-13/h6,8-11,14H,3-5,7,12H2,1-2H3
InChIKeyBMVPGSDZBWHZAT-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze octan-3-yl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decan-4-yl benzoate
CID 13141769
1-hydroxypentan-3-yl benzoate
CID 66896563
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 69223470
1-hydroxydecyl benzoate
CID 54112556
1-phenylhexyl benzoate
CID 57263824
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
[18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate
CID 124560217
octan-3-yl 2-aminobenzoate
CID 135329802
1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
CID 91742372
1,7-dihydroxyheptan-3-yl benzoate
CID 174653580

Frequently Asked Questions

What is the IUPAC name of octan-3-yl benzoate?
The IUPAC name of octan-3-yl benzoate (CID 12820016) is octan-3-yl benzoate.
What is the SMILES notation for octan-3-yl benzoate?
The canonical SMILES for octan-3-yl benzoate is CCCCCC(CC)OC(=O)c1ccccc1.
What is the InChIKey of octan-3-yl benzoate?
The InChIKey is BMVPGSDZBWHZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-5-7-12-14(4-2)17-15(16)13-10-8-6-9-11-13/h6,8-11,14H,3-5,7,12H2,1-2H3.
What are the key properties of octan-3-yl benzoate?
octan-3-yl benzoate has a molecular weight of 234.34 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl benzoate is sourced from PubChem (CID 12820016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).