4-methylpentanoyl 2-ethylbutanoate

C12H22O3 — CID 146468898

IUPAC4-methylpentanoyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC(=O)CCC(C)C
InChIInChI=1S/C12H22O3/c1-5-10(6-2)12(14)15-11(13)8-7-9(3)4/h9-10H,5-8H2,1-4H3
InChIKeyAGQUPQNHUPYKQW-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.93
Rot. Bonds6

About 4-methylpentanoyl 2-ethylbutanoate

4-methylpentanoyl 2-ethylbutanoate (PubChem CID 146468898) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 4-methylpentanoyl 2-ethylbutanoate.

Molecular Properties

Compound Name4-methylpentanoyl 2-ethylbutanoate
PubChem CID146468898
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name4-methylpentanoyl 2-ethylbutanoate
SMILESCCC(CC)C(=O)OC(=O)CCC(C)C
InChIInChI=1S/C12H22O3/c1-5-10(6-2)12(14)15-11(13)8-7-9(3)4/h9-10H,5-8H2,1-4H3
InChIKeyAGQUPQNHUPYKQW-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propanoyl 4-methylpentanoate
CID 175419414
methyl 4-methylpentaneperoxoate
CID 89052097
2-[2-[2-[2-(4-methylpentanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylpentanoate
CID 88715072
2-ethylhexyl 4-methylpentanoate
CID 134988368
heptanoyl 2-octyldodecanoate
CID 135235632
tetradecanoyl 2-hexyldecanoate
CID 175257900
acetyl 2-ethylbutanoate;bis(propan-2-ol);titanium
CID 87841285
dihexadecanoyl 2-butyloctanedioate;8-methylnonyl hexadecanoate
CID 174658605
7-methyloctanoyl 6-methyloctanoate
CID 175540560
bis(2-aminopropanoyl) butanedioate
CID 90109701
12-methyltridecyl 4-methylpentanoate
CID 175056359
15-methylhexadecyl 4-methylpentanoate
CID 175048377

Frequently Asked Questions

What is the IUPAC name of 4-methylpentanoyl 2-ethylbutanoate?
The IUPAC name of 4-methylpentanoyl 2-ethylbutanoate (CID 146468898) is 4-methylpentanoyl 2-ethylbutanoate.
What is the SMILES notation for 4-methylpentanoyl 2-ethylbutanoate?
The canonical SMILES for 4-methylpentanoyl 2-ethylbutanoate is CCC(CC)C(=O)OC(=O)CCC(C)C.
What is the InChIKey of 4-methylpentanoyl 2-ethylbutanoate?
The InChIKey is AGQUPQNHUPYKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-10(6-2)12(14)15-11(13)8-7-9(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-methylpentanoyl 2-ethylbutanoate?
4-methylpentanoyl 2-ethylbutanoate has a molecular weight of 214.30 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentanoyl 2-ethylbutanoate is sourced from PubChem (CID 146468898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).