dimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate

C14H21ClO4 — CID 135001432

IUPACdimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate
SMILESCCCCCC/C(Cl)=C(/C=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C14H21ClO4/c1-4-5-6-7-8-12(15)11(14(17)19-3)9-10-13(16)18-2/h9-10H,4-8H2,1-3H3/b10-9+,12-11+
InChIKeyIXNAJRMLFQPXSU-HULFFUFUSA-N
MW288.77 g/mol
LogP3.35
Rot. Bonds8

About dimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate

dimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate (PubChem CID 135001432) has the molecular formula C14H21ClO4 and a molecular weight of 288.77 g/mol. Its IUPAC name is dimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate
PubChem CID135001432
Molecular FormulaC14H21ClO4
Molecular Weight288.77 g/mol
Exact Mass288.11
IUPAC Namedimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate
SMILESCCCCCC/C(Cl)=C(/C=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C14H21ClO4/c1-4-5-6-7-8-12(15)11(14(17)19-3)9-10-13(16)18-2/h9-10H,4-8H2,1-3H3/b10-9+,12-11+
InChIKeyIXNAJRMLFQPXSU-HULFFUFUSA-N
XLogP3.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate 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

dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate
CID 122178994
methyl (Z)-3-chloro-3-(cyclohexen-1-yl)prop-2-enoate
CID 135037936
ethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate
CID 11830826
ethyl (E)-3-(2-chlorocyclopenten-1-yl)prop-2-enoate
CID 15319182
methyl (2Z,4Z)-5-chlorotetradeca-2,4-dienoate
CID 44195610
methyl (2Z,4Z)-5-chlorodeca-2,4-dienoate
CID 101470999
1-O-ethyl 5-O-methyl (E,4Z)-4-(1-chloroheptylidene)pent-2-enedioate
CID 101500748
dimethyl (E,4Z)-4-(1-chloroheptylidene)pent-2-enedioate
CID 101500753
1-O-ethyl 5-O-methyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate
CID 135001673
methyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate
CID 10512253
methyl (E)-3-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopenten-1-yl]prop-2-enoate
CID 14691563
methyl (2E,4E)-10-chloro-3,6,10-trimethylundeca-2,4-dienoate
CID 21521984

Frequently Asked Questions

What is the IUPAC name of dimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate?
The IUPAC name of dimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate (CID 135001432) is dimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate.
What is the SMILES notation for dimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate?
The canonical SMILES for dimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate is CCCCCC/C(Cl)=C(/C=C/C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate?
The InChIKey is IXNAJRMLFQPXSU-HULFFUFUSA-N. The full InChI is InChI=1S/C14H21ClO4/c1-4-5-6-7-8-12(15)11(14(17)19-3)9-10-13(16)18-2/h9-10H,4-8H2,1-3H3/b10-9+,12-11+.
What are the key properties of dimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate?
dimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate has a molecular weight of 288.77 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate is sourced from PubChem (CID 135001432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).