3-ethylheptan-4-yl prop-2-enoate

C12H22O2 — CID 123986793

IUPAC3-ethylheptan-4-yl prop-2-enoate
SMILESC=CC(=O)OC(CCC)C(CC)CC
InChIInChI=1S/C12H22O2/c1-5-9-11(10(6-2)7-3)14-12(13)8-4/h8,10-11H,4-7,9H2,1-3H3
InChIKeyFDIPXTKZSYRPQY-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds7

About 3-ethylheptan-4-yl prop-2-enoate

3-ethylheptan-4-yl prop-2-enoate (PubChem CID 123986793) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-ethylheptan-4-yl prop-2-enoate.

Molecular Properties

Compound Name3-ethylheptan-4-yl prop-2-enoate
PubChem CID123986793
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-ethylheptan-4-yl prop-2-enoate
SMILESC=CC(=O)OC(CCC)C(CC)CC
InChIInChI=1S/C12H22O2/c1-5-9-11(10(6-2)7-3)14-12(13)8-4/h8,10-11H,4-7,9H2,1-3H3
InChIKeyFDIPXTKZSYRPQY-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-ethylheptan-4-yl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-2-hydroxy-1-oxo-1-(propylamino)hexan-3-yl] prop-2-enoate
CID 57104955
1-fluoropentan-2-yl prop-2-enoate
CID 174661468
[(E)-9-propylnonadec-3-en-10-yl] prop-2-enoate
CID 118117975
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
1-aminopropyl prop-2-enoate;butane
CID 87190109
1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol
CID 88525550
1-bromobutyl prop-2-enoate;N,N-dimethylmethanamine
CID 87224852
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
trimethyl(1-prop-2-enoyloxybutyl)azanium iodide
CID 87225159
[1-(dimethylamino)-1-phenylpentan-2-yl] prop-2-enoate;hydrochloride
CID 175094010
(4-methyl-5-prop-2-enoyloxypentacosan-6-yl) prop-2-enoate
CID 174315980
CID 172734708
CID 172734708

Frequently Asked Questions

What is the IUPAC name of 3-ethylheptan-4-yl prop-2-enoate?
The IUPAC name of 3-ethylheptan-4-yl prop-2-enoate (CID 123986793) is 3-ethylheptan-4-yl prop-2-enoate.
What is the SMILES notation for 3-ethylheptan-4-yl prop-2-enoate?
The canonical SMILES for 3-ethylheptan-4-yl prop-2-enoate is C=CC(=O)OC(CCC)C(CC)CC.
What is the InChIKey of 3-ethylheptan-4-yl prop-2-enoate?
The InChIKey is FDIPXTKZSYRPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-9-11(10(6-2)7-3)14-12(13)8-4/h8,10-11H,4-7,9H2,1-3H3.
What are the key properties of 3-ethylheptan-4-yl prop-2-enoate?
3-ethylheptan-4-yl prop-2-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylheptan-4-yl prop-2-enoate is sourced from PubChem (CID 123986793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).