acetyl 3-octylbenzoate

C17H24O3 — CID 57291540

IUPACacetyl 3-octylbenzoate
SMILESCCCCCCCCc1cccc(C(=O)OC(C)=O)c1
InChIInChI=1S/C17H24O3/c1-3-4-5-6-7-8-10-15-11-9-12-16(13-15)17(19)20-14(2)18/h9,11-13H,3-8,10H2,1-2H3
InChIKeyYWMRHNIEBYMSMK-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.29
Rot. Bonds8

About acetyl 3-octylbenzoate

acetyl 3-octylbenzoate (PubChem CID 57291540) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is acetyl 3-octylbenzoate.

Molecular Properties

Compound Nameacetyl 3-octylbenzoate
PubChem CID57291540
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nameacetyl 3-octylbenzoate
SMILESCCCCCCCCc1cccc(C(=O)OC(C)=O)c1
InChIInChI=1S/C17H24O3/c1-3-4-5-6-7-8-10-15-11-9-12-16(13-15)17(19)20-14(2)18/h9,11-13H,3-8,10H2,1-2H3
InChIKeyYWMRHNIEBYMSMK-UHFFFAOYSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3-butylbenzoyl) 3-butylbenzoate
CID 139993178
3-octylbenzoate
CID 140615261
ethyl acetate;ethyl 3-butylbenzoate
CID 158218929
sodium 3-pentylbenzoate
CID 169082106
2-decoxyethyl 3-butylbenzoate
CID 140608717
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
3-octadec-7-enylbenzoic acid
CID 142668812
methyl 2-[(3-hexylbenzoyl)amino]acetate
CID 138465630
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723

Frequently Asked Questions

What is the IUPAC name of acetyl 3-octylbenzoate?
The IUPAC name of acetyl 3-octylbenzoate (CID 57291540) is acetyl 3-octylbenzoate.
What is the SMILES notation for acetyl 3-octylbenzoate?
The canonical SMILES for acetyl 3-octylbenzoate is CCCCCCCCc1cccc(C(=O)OC(C)=O)c1.
What is the InChIKey of acetyl 3-octylbenzoate?
The InChIKey is YWMRHNIEBYMSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-4-5-6-7-8-10-15-11-9-12-16(13-15)17(19)20-14(2)18/h9,11-13H,3-8,10H2,1-2H3.
What are the key properties of acetyl 3-octylbenzoate?
acetyl 3-octylbenzoate has a molecular weight of 276.38 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-octylbenzoate is sourced from PubChem (CID 57291540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).