3-octylbenzoate

C15H21O2- — CID 140615261

IUPAC3-octylbenzoate
SMILESCCCCCCCCc1cccc(C(=O)[O-])c1
InChIInChI=1S/C15H22O2/c1-2-3-4-5-6-7-9-13-10-8-11-14(12-13)15(16)17/h8,10-12H,2-7,9H2,1H3,(H,16,17)/p-1
InChIKeyHVXGXUAVMOCVHB-UHFFFAOYSA-M
MW233.33 g/mol
LogP2.95
Rot. Bonds8

About 3-octylbenzoate

3-octylbenzoate (PubChem CID 140615261) has the molecular formula C15H21O2- and a molecular weight of 233.33 g/mol. Its IUPAC name is 3-octylbenzoate.

Molecular Properties

Compound Name3-octylbenzoate
PubChem CID140615261
Molecular FormulaC15H21O2-
Molecular Weight233.33 g/mol
Exact Mass233.15
IUPAC Name3-octylbenzoate
SMILESCCCCCCCCc1cccc(C(=O)[O-])c1
InChIInChI=1S/C15H22O2/c1-2-3-4-5-6-7-9-13-10-8-11-14(12-13)15(16)17/h8,10-12H,2-7,9H2,1H3,(H,16,17)/p-1
InChIKeyHVXGXUAVMOCVHB-UHFFFAOYSA-M
XLogP2.95
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-pentylbenzoate
CID 169082106
lithium 3-butylbenzoate
CID 101299949
CID 101317929
CID 101317929
barium(2+);(Z)-2-(3-octylphenyl)but-2-enedioate
CID 101316028
acetyl 3-octylbenzoate
CID 57291540
N-hydroxy-N-methyl-3-tridecylbenzamide
CID 159220430
methanol;2-oxo-2-(3-pentylphenyl)acetic acid
CID 144699085
N-(hydroxymethyl)-3-tetradecylbenzamide
CID 57272721
1,3-di(tetradecyl)benzene
CID 91053224
sodium 4-decylbenzoate
CID 68743346
3-octadec-7-enylbenzoic acid
CID 142668812
sodium;methane;2-(3-pentylphenyl)acetate
CID 157213915

Frequently Asked Questions

What is the IUPAC name of 3-octylbenzoate?
The IUPAC name of 3-octylbenzoate (CID 140615261) is 3-octylbenzoate.
What is the SMILES notation for 3-octylbenzoate?
The canonical SMILES for 3-octylbenzoate is CCCCCCCCc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-octylbenzoate?
The InChIKey is HVXGXUAVMOCVHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22O2/c1-2-3-4-5-6-7-9-13-10-8-11-14(12-13)15(16)17/h8,10-12H,2-7,9H2,1H3,(H,16,17)/p-1.
What are the key properties of 3-octylbenzoate?
3-octylbenzoate has a molecular weight of 233.33 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylbenzoate is sourced from PubChem (CID 140615261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).