ethyl 5-acetyloxypentanoate

C9H16O4 — CID 10655210

IUPACethyl 5-acetyloxypentanoate
SMILESCCOC(=O)CCCCOC(C)=O
InChIInChI=1S/C9H16O4/c1-3-12-9(11)6-4-5-7-13-8(2)10/h3-7H2,1-2H3
InChIKeyKOTBTVNXHVCCHB-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.28
Rot. Bonds6

About ethyl 5-acetyloxypentanoate

ethyl 5-acetyloxypentanoate (PubChem CID 10655210) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl 5-acetyloxypentanoate.

Molecular Properties

Compound Nameethyl 5-acetyloxypentanoate
PubChem CID10655210
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl 5-acetyloxypentanoate
SMILESCCOC(=O)CCCCOC(C)=O
InChIInChI=1S/C9H16O4/c1-3-12-9(11)6-4-5-7-13-8(2)10/h3-7H2,1-2H3
InChIKeyKOTBTVNXHVCCHB-UHFFFAOYSA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-acetyloxypentanoate 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

Amyl butyrate
CID 10890
Dimethyl Glutarate
CID 14242
Butyl valerate
CID 61137
Diethyl glutarate
CID 13163
Pentyl valerate
CID 62433
Dipropyl Acetate
CID 67328
Diisobutyl Glutarate
CID 117054
Dibutyl glutarate
CID 81101
Bis(2-(2-(2-butoxyethoxy)ethoxy)ethyl) hydrogen glutarate
CID 103407
Ethane-1,2-diyl dipentanoate
CID 20870654
1,5-Diacetoxypentane
CID 81414
Pentanedioic acid, 3,3-dimethyl-, 1,5-diethyl ester
CID 87314

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyloxypentanoate?
The IUPAC name of ethyl 5-acetyloxypentanoate (CID 10655210) is ethyl 5-acetyloxypentanoate.
What is the SMILES notation for ethyl 5-acetyloxypentanoate?
The canonical SMILES for ethyl 5-acetyloxypentanoate is CCOC(=O)CCCCOC(C)=O.
What is the InChIKey of ethyl 5-acetyloxypentanoate?
The InChIKey is KOTBTVNXHVCCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-12-9(11)6-4-5-7-13-8(2)10/h3-7H2,1-2H3.
What are the key properties of ethyl 5-acetyloxypentanoate?
ethyl 5-acetyloxypentanoate has a molecular weight of 188.22 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxypentanoate is sourced from PubChem (CID 10655210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).