methyl 3-[(E)-prop-1-enyl]heptanoate

C11H20O2 — CID 12933618

IUPACmethyl 3-[(E)-prop-1-enyl]heptanoate
SMILESC/C=C/C(CCCC)CC(=O)OC
InChIInChI=1S/C11H20O2/c1-4-6-8-10(7-5-2)9-11(12)13-3/h5,7,10H,4,6,8-9H2,1-3H3/b7-5+
InChIKeyJTWOEBCQNVJRTM-FNORWQNLSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds6

About methyl 3-[(E)-prop-1-enyl]heptanoate

methyl 3-[(E)-prop-1-enyl]heptanoate (PubChem CID 12933618) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is methyl 3-[(E)-prop-1-enyl]heptanoate.

Molecular Properties

Compound Namemethyl 3-[(E)-prop-1-enyl]heptanoate
PubChem CID12933618
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namemethyl 3-[(E)-prop-1-enyl]heptanoate
SMILESC/C=C/C(CCCC)CC(=O)OC
InChIInChI=1S/C11H20O2/c1-4-6-8-10(7-5-2)9-11(12)13-3/h5,7,10H,4,6,8-9H2,1-3H3/b7-5+
InChIKeyJTWOEBCQNVJRTM-FNORWQNLSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
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 3-[(E)-prop-1-enyl]heptanoate?
The IUPAC name of methyl 3-[(E)-prop-1-enyl]heptanoate (CID 12933618) is methyl 3-[(E)-prop-1-enyl]heptanoate.
What is the SMILES notation for methyl 3-[(E)-prop-1-enyl]heptanoate?
The canonical SMILES for methyl 3-[(E)-prop-1-enyl]heptanoate is C/C=C/C(CCCC)CC(=O)OC.
What is the InChIKey of methyl 3-[(E)-prop-1-enyl]heptanoate?
The InChIKey is JTWOEBCQNVJRTM-FNORWQNLSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-8-10(7-5-2)9-11(12)13-3/h5,7,10H,4,6,8-9H2,1-3H3/b7-5+.
What are the key properties of methyl 3-[(E)-prop-1-enyl]heptanoate?
methyl 3-[(E)-prop-1-enyl]heptanoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-prop-1-enyl]heptanoate is sourced from PubChem (CID 12933618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).