methyl (2E,4E)-4-propylhepta-2,4-dienoate

C11H18O2 — CID 90474646

IUPACmethyl (2E,4E)-4-propylhepta-2,4-dienoate
SMILESCC/C=C(/C=C/C(=O)OC)CCC
InChIInChI=1S/C11H18O2/c1-4-6-10(7-5-2)8-9-11(12)13-3/h6,8-9H,4-5,7H2,1-3H3/b9-8+,10-6+
InChIKeyLKQVXHVGOBLNLH-JSAGYHNASA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds5

About methyl (2E,4E)-4-propylhepta-2,4-dienoate

methyl (2E,4E)-4-propylhepta-2,4-dienoate (PubChem CID 90474646) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl (2E,4E)-4-propylhepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-4-propylhepta-2,4-dienoate
PubChem CID90474646
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl (2E,4E)-4-propylhepta-2,4-dienoate
SMILESCC/C=C(/C=C/C(=O)OC)CCC
InChIInChI=1S/C11H18O2/c1-4-6-10(7-5-2)8-9-11(12)13-3/h6,8-9H,4-5,7H2,1-3H3/b9-8+,10-6+
InChIKeyLKQVXHVGOBLNLH-JSAGYHNASA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (2E,4E)-4-propylhepta-2,4-dienoate 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

CID 160615105
CID 160615105
(2Z,4Z)-1-fluoro-4-propylhepta-2,4-diene
CID 143996817
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
CID 170847639
CID 170847639
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764
methyl 3-[methyl(propyl)amino]prop-2-enoate
CID 79889861
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797
6-methylnon-6-en-4-one
CID 71397409
dimethyl (Z)-but-2-enedioate;triethoxysilane
CID 174885500
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-4-propylhepta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-4-propylhepta-2,4-dienoate (CID 90474646) is methyl (2E,4E)-4-propylhepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-4-propylhepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-4-propylhepta-2,4-dienoate is CC/C=C(/C=C/C(=O)OC)CCC.
What is the InChIKey of methyl (2E,4E)-4-propylhepta-2,4-dienoate?
The InChIKey is LKQVXHVGOBLNLH-JSAGYHNASA-N. The full InChI is InChI=1S/C11H18O2/c1-4-6-10(7-5-2)8-9-11(12)13-3/h6,8-9H,4-5,7H2,1-3H3/b9-8+,10-6+.
What are the key properties of methyl (2E,4E)-4-propylhepta-2,4-dienoate?
methyl (2E,4E)-4-propylhepta-2,4-dienoate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-4-propylhepta-2,4-dienoate is sourced from PubChem (CID 90474646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).