ethyl 3-ethylpentanoate

C9H18O2 — CID 15283522

IUPACethyl 3-ethylpentanoate
SMILESCCOC(=O)CC(CC)CC
InChIInChI=1S/C9H18O2/c1-4-8(5-2)7-9(10)11-6-3/h8H,4-7H2,1-3H3
InChIKeyRQPGXPUCYFZPGQ-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.38
Rot. Bonds5

About ethyl 3-ethylpentanoate

ethyl 3-ethylpentanoate (PubChem CID 15283522) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is ethyl 3-ethylpentanoate.

Molecular Properties

Compound Nameethyl 3-ethylpentanoate
PubChem CID15283522
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Nameethyl 3-ethylpentanoate
SMILESCCOC(=O)CC(CC)CC
InChIInChI=1S/C9H18O2/c1-4-8(5-2)7-9(10)11-6-3/h8H,4-7H2,1-3H3
InChIKeyRQPGXPUCYFZPGQ-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isoamyl butyrate
CID 7795
Butyl 2-methyl butyrate
CID 61812
Isoamyl propionate
CID 7772
Isobutyl butyrate
CID 10885
Amyl butyrate
CID 10890
2-Methylbutyl isovalerate
CID 62445
Butyl isovalerate
CID 7981
Propyl isovalerate
CID 11176
Isobutyl isovalerate
CID 11514
Butanoic acid, 3-methyl-, pentyl ester
CID 95978
Isobutyl hexanoate
CID 7775
Butyl valerate
CID 61137

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethylpentanoate?
The IUPAC name of ethyl 3-ethylpentanoate (CID 15283522) is ethyl 3-ethylpentanoate.
What is the SMILES notation for ethyl 3-ethylpentanoate?
The canonical SMILES for ethyl 3-ethylpentanoate is CCOC(=O)CC(CC)CC.
What is the InChIKey of ethyl 3-ethylpentanoate?
The InChIKey is RQPGXPUCYFZPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-8(5-2)7-9(10)11-6-3/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 3-ethylpentanoate?
ethyl 3-ethylpentanoate has a molecular weight of 158.24 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylpentanoate is sourced from PubChem (CID 15283522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).