propyl 2-methylpent-4-enoate

C9H16O2 — CID 21313275

IUPACpropyl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCCC
InChIInChI=1S/C9H16O2/c1-4-6-8(3)9(10)11-7-5-2/h4,8H,1,5-7H2,2-3H3
InChIKeyMKWBXFZFLOSHOD-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.15
Rot. Bonds5

About propyl 2-methylpent-4-enoate

propyl 2-methylpent-4-enoate (PubChem CID 21313275) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is propyl 2-methylpent-4-enoate.

Molecular Properties

Compound Namepropyl 2-methylpent-4-enoate
PubChem CID21313275
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namepropyl 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCCC
InChIInChI=1S/C9H16O2/c1-4-6-8(3)9(10)11-7-5-2/h4,8H,1,5-7H2,2-3H3
InChIKeyMKWBXFZFLOSHOD-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 propyl 2-methylpent-4-enoate?
The IUPAC name of propyl 2-methylpent-4-enoate (CID 21313275) is propyl 2-methylpent-4-enoate.
What is the SMILES notation for propyl 2-methylpent-4-enoate?
The canonical SMILES for propyl 2-methylpent-4-enoate is C=CCC(C)C(=O)OCCC.
What is the InChIKey of propyl 2-methylpent-4-enoate?
The InChIKey is MKWBXFZFLOSHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-6-8(3)9(10)11-7-5-2/h4,8H,1,5-7H2,2-3H3.
What are the key properties of propyl 2-methylpent-4-enoate?
propyl 2-methylpent-4-enoate 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 propyl 2-methylpent-4-enoate is sourced from PubChem (CID 21313275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).