prop-2-enyl 2-methylpentanoate

C9H16O2 — CID 59887936

IUPACprop-2-enyl 2-methylpentanoate
SMILESC=CCOC(=O)C(C)CCC
InChIInChI=1S/C9H16O2/c1-4-6-8(3)9(10)11-7-5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyJDTCEVDHXLCMHN-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds5

About prop-2-enyl 2-methylpentanoate

prop-2-enyl 2-methylpentanoate (PubChem CID 59887936) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is prop-2-enyl 2-methylpentanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-methylpentanoate
PubChem CID59887936
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameprop-2-enyl 2-methylpentanoate
SMILESC=CCOC(=O)C(C)CCC
InChIInChI=1S/C9H16O2/c1-4-6-8(3)9(10)11-7-5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyJDTCEVDHXLCMHN-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-methylpentanoate?
The IUPAC name of prop-2-enyl 2-methylpentanoate (CID 59887936) is prop-2-enyl 2-methylpentanoate.
What is the SMILES notation for prop-2-enyl 2-methylpentanoate?
The canonical SMILES for prop-2-enyl 2-methylpentanoate is C=CCOC(=O)C(C)CCC.
What is the InChIKey of prop-2-enyl 2-methylpentanoate?
The InChIKey is JDTCEVDHXLCMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-6-8(3)9(10)11-7-5-2/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of prop-2-enyl 2-methylpentanoate?
prop-2-enyl 2-methylpentanoate has a molecular weight of 156.22 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-methylpentanoate is sourced from PubChem (CID 59887936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).