ethyl 2,2-dimethylpentanoate

C9H18O2 — CID 521837

IUPACethyl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCC
InChIInChI=1S/C9H18O2/c1-5-7-9(3,4)8(10)11-6-2/h5-7H2,1-4H3
InChIKeyXZQBNCXOWSIKEK-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.38
Rot. Bonds4

About ethyl 2,2-dimethylpentanoate

ethyl 2,2-dimethylpentanoate (PubChem CID 521837) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is ethyl 2,2-dimethylpentanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethylpentanoate
PubChem CID521837
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Nameethyl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCC
InChIInChI=1S/C9H18O2/c1-5-7-9(3,4)8(10)11-6-2/h5-7H2,1-4H3
InChIKeyXZQBNCXOWSIKEK-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

Butanoic acid, 3-methyl-, pentyl ester
CID 95978
Butyl valerate
CID 61137
Ethyl 2-methylpentanoate
CID 62902
Ethyl 4-methylpentanoate
CID 117477
Pentyl valerate
CID 62433
Dipropyl Acetate
CID 67328
Pentyl 2-methylbutyrate
CID 107059
Isoamyl valerate
CID 74901
Ethyl 3-methylpentanoate
CID 560255
Isobutyl valerate
CID 66356
Pentanoic acid, 2-methyl-, 2-methylpentyl ester
CID 163588
Ethyl 3,5,5-trimethylhexanoate
CID 3017783

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethylpentanoate?
The IUPAC name of ethyl 2,2-dimethylpentanoate (CID 521837) is ethyl 2,2-dimethylpentanoate.
What is the SMILES notation for ethyl 2,2-dimethylpentanoate?
The canonical SMILES for ethyl 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2,2-dimethylpentanoate?
The InChIKey is XZQBNCXOWSIKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-7-9(3,4)8(10)11-6-2/h5-7H2,1-4H3.
What are the key properties of ethyl 2,2-dimethylpentanoate?
ethyl 2,2-dimethylpentanoate has a molecular weight of 158.24 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethylpentanoate is sourced from PubChem (CID 521837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).