(E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid

C14H18ClNO2 — CID 134228862

IUPAC(E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid
SMILESC=CC(=C\C(Cl)=C/C)/C(C)=N\C(C)=C(/C)C(=O)O
InChIInChI=1S/C14H18ClNO2/c1-6-12(8-13(15)7-2)11(5)16-10(4)9(3)14(17)18/h6-8H,1H2,2-5H3,(H,17,18)/b10-9+,12-8+,13-7+,16-11+
InChIKeyLNPKLOLXSCKCND-KJHQIRSJSA-N
MW267.76 g/mol
LogP4.08
Rot. Bonds5

About (E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid

(E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid (PubChem CID 134228862) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid
PubChem CID134228862
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid
SMILESC=CC(=C\C(Cl)=C/C)/C(C)=N\C(C)=C(/C)C(=O)O
InChIInChI=1S/C14H18ClNO2/c1-6-12(8-13(15)7-2)11(5)16-10(4)9(3)14(17)18/h6-8H,1H2,2-5H3,(H,17,18)/b10-9+,12-8+,13-7+,16-11+
InChIKeyLNPKLOLXSCKCND-KJHQIRSJSA-N
XLogP4.08
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid (CID 134228862) is (E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid is C=CC(=C\C(Cl)=C/C)/C(C)=N\C(C)=C(/C)C(=O)O.
What is the InChIKey of (E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid?
The InChIKey is LNPKLOLXSCKCND-KJHQIRSJSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-6-12(8-13(15)7-2)11(5)16-10(4)9(3)14(17)18/h6-8H,1H2,2-5H3,(H,17,18)/b10-9+,12-8+,13-7+,16-11+.
What are the key properties of (E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid?
(E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid has a molecular weight of 267.76 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(3E,5E)-5-chloro-3-ethenylhepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 134228862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).