methyl (E)-4-methylhept-4-enoate

C9H16O2 — CID 134916588

IUPACmethyl (E)-4-methylhept-4-enoate
SMILESCC/C=C(\C)CCC(=O)OC
InChIInChI=1S/C9H16O2/c1-4-5-8(2)6-7-9(10)11-3/h5H,4,6-7H2,1-3H3/b8-5+
InChIKeyCXHJIZFYDJOQHZ-VMPITWQZSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds4

About methyl (E)-4-methylhept-4-enoate

methyl (E)-4-methylhept-4-enoate (PubChem CID 134916588) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is methyl (E)-4-methylhept-4-enoate.

Molecular Properties

Compound Namemethyl (E)-4-methylhept-4-enoate
PubChem CID134916588
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namemethyl (E)-4-methylhept-4-enoate
SMILESCC/C=C(\C)CCC(=O)OC
InChIInChI=1S/C9H16O2/c1-4-5-8(2)6-7-9(10)11-3/h5H,4,6-7H2,1-3H3/b8-5+
InChIKeyCXHJIZFYDJOQHZ-VMPITWQZSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.30
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 methyl (E)-4-methylhept-4-enoate?
The IUPAC name of methyl (E)-4-methylhept-4-enoate (CID 134916588) is methyl (E)-4-methylhept-4-enoate.
What is the SMILES notation for methyl (E)-4-methylhept-4-enoate?
The canonical SMILES for methyl (E)-4-methylhept-4-enoate is CC/C=C(\C)CCC(=O)OC.
What is the InChIKey of methyl (E)-4-methylhept-4-enoate?
The InChIKey is CXHJIZFYDJOQHZ-VMPITWQZSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-8(2)6-7-9(10)11-3/h5H,4,6-7H2,1-3H3/b8-5+.
What are the key properties of methyl (E)-4-methylhept-4-enoate?
methyl (E)-4-methylhept-4-enoate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-methylhept-4-enoate is sourced from PubChem (CID 134916588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).