ethyl 6-methylhepta-2,5-dienoate

C10H16O2 — CID 71346982

IUPACethyl 6-methylhepta-2,5-dienoate
SMILESCCOC(=O)C=CCC=C(C)C
InChIInChI=1S/C10H16O2/c1-4-12-10(11)8-6-5-7-9(2)3/h6-8H,4-5H2,1-3H3
InChIKeyZCDDZUPLQOCCSP-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds4

About ethyl 6-methylhepta-2,5-dienoate

ethyl 6-methylhepta-2,5-dienoate (PubChem CID 71346982) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is ethyl 6-methylhepta-2,5-dienoate.

Molecular Properties

Compound Nameethyl 6-methylhepta-2,5-dienoate
PubChem CID71346982
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nameethyl 6-methylhepta-2,5-dienoate
SMILESCCOC(=O)C=CCC=C(C)C
InChIInChI=1S/C10H16O2/c1-4-12-10(11)8-6-5-7-9(2)3/h6-8H,4-5H2,1-3H3
InChIKeyZCDDZUPLQOCCSP-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 6-methylhepta-2,5-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

ethyl (2E,5E)-6,10-dimethylundeca-2,5,9-trienoate
CID 10847442
ethyl 4-chlorobut-2-enoate
CID 71354151
ethyl (Z)-pent-2-enoate
CID 11332473
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
CID 88935582
CID 88935582
(2E)-6-methylhepta-2,5-dienoic acid
CID 55299219
ethyl (E)-5,5,5-trifluoropent-2-enoate
CID 15104041
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-6,6-dimethyl-5-oxohept-2-enoate
CID 101082824
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methylhepta-2,5-dienoate?
The IUPAC name of ethyl 6-methylhepta-2,5-dienoate (CID 71346982) is ethyl 6-methylhepta-2,5-dienoate.
What is the SMILES notation for ethyl 6-methylhepta-2,5-dienoate?
The canonical SMILES for ethyl 6-methylhepta-2,5-dienoate is CCOC(=O)C=CCC=C(C)C.
What is the InChIKey of ethyl 6-methylhepta-2,5-dienoate?
The InChIKey is ZCDDZUPLQOCCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-12-10(11)8-6-5-7-9(2)3/h6-8H,4-5H2,1-3H3.
What are the key properties of ethyl 6-methylhepta-2,5-dienoate?
ethyl 6-methylhepta-2,5-dienoate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methylhepta-2,5-dienoate is sourced from PubChem (CID 71346982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).