propanoyl 4-methylpentanoate

C9H16O3 — CID 175419414

IUPACpropanoyl 4-methylpentanoate
SMILESCCC(=O)OC(=O)CCC(C)C
InChIInChI=1S/C9H16O3/c1-4-8(10)12-9(11)6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyUPRJDUCIFKTMMP-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.90
Rot. Bonds4

About propanoyl 4-methylpentanoate

propanoyl 4-methylpentanoate (PubChem CID 175419414) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is propanoyl 4-methylpentanoate.

Molecular Properties

Compound Namepropanoyl 4-methylpentanoate
PubChem CID175419414
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namepropanoyl 4-methylpentanoate
SMILESCCC(=O)OC(=O)CCC(C)C
InChIInChI=1S/C9H16O3/c1-4-8(10)12-9(11)6-5-7(2)3/h7H,4-6H2,1-3H3
InChIKeyUPRJDUCIFKTMMP-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.90
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

dipropanoyl butanedioate
CID 146216618
4-methylpentanoyl 2-ethylbutanoate
CID 146468898
propanoyl (113C)propanoate
CID 91179573
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
dodecanoyl 16-methylheptadecanoate
CID 141056347
methyl 4-methylpentaneperoxoate
CID 89052097
7-methyloctanoyl 6-methyloctanoate
CID 175540560
[(2R)-5-methylhexan-2-yl] propanoate
CID 10877606
tert-butyl 4-methylpentanoate
CID 14724205
propanoyl 4-hydroxybutanoate
CID 88799917
2-[2-[2-[2-(4-methylpentanoyloxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylpentanoate
CID 88715072
[(5Z,7Z)-8-acetyloxy-2,11-dimethyldodeca-5,7-dien-5-yl] acetate
CID 146162390

Frequently Asked Questions

What is the IUPAC name of propanoyl 4-methylpentanoate?
The IUPAC name of propanoyl 4-methylpentanoate (CID 175419414) is propanoyl 4-methylpentanoate.
What is the SMILES notation for propanoyl 4-methylpentanoate?
The canonical SMILES for propanoyl 4-methylpentanoate is CCC(=O)OC(=O)CCC(C)C.
What is the InChIKey of propanoyl 4-methylpentanoate?
The InChIKey is UPRJDUCIFKTMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-8(10)12-9(11)6-5-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of propanoyl 4-methylpentanoate?
propanoyl 4-methylpentanoate has a molecular weight of 172.22 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyl 4-methylpentanoate is sourced from PubChem (CID 175419414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).