3-chloro-2-(2-chloro-1-methoxyprop-1-enyl)pent-2-enoic acid

C9H12Cl2O3 — CID 123168106

IUPAC3-chloro-2-(2-chloro-1-methoxyprop-1-enyl)pent-2-enoic acid
SMILESCCC(Cl)=C(C(=O)O)C(OC)=C(C)Cl
InChIInChI=1S/C9H12Cl2O3/c1-4-6(11)7(9(12)13)8(14-3)5(2)10/h4H2,1-3H3,(H,12,13)
InChIKeyGZWZOUDGPOWAJT-UHFFFAOYSA-N
MW239.10 g/mol
LogP3.09
Rot. Bonds4

About 3-chloro-2-(2-chloro-1-methoxyprop-1-enyl)pent-2-enoic acid

3-chloro-2-(2-chloro-1-methoxyprop-1-enyl)pent-2-enoic acid (PubChem CID 123168106) has the molecular formula C9H12Cl2O3 and a molecular weight of 239.10 g/mol. Its IUPAC name is 3-chloro-2-(2-chloro-1-methoxyprop-1-enyl)pent-2-enoic acid.

Molecular Properties

Compound Name3-chloro-2-(2-chloro-1-methoxyprop-1-enyl)pent-2-enoic acid
PubChem CID123168106
Molecular FormulaC9H12Cl2O3
Molecular Weight239.10 g/mol
Exact Mass238.02
IUPAC Name3-chloro-2-(2-chloro-1-methoxyprop-1-enyl)pent-2-enoic acid
SMILESCCC(Cl)=C(C(=O)O)C(OC)=C(C)Cl
InChIInChI=1S/C9H12Cl2O3/c1-4-6(11)7(9(12)13)8(14-3)5(2)10/h4H2,1-3H3,(H,12,13)
InChIKeyGZWZOUDGPOWAJT-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.10
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-chloro-2-(2-chloro-1-methoxyprop-1-enyl)pent-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

Related Compounds

3-chloro-2-ethylpent-2-enoic acid
CID 139927928
methyl (2Z)-2-(1-methoxyethylidene)-3-oxopentanoate
CID 58781562
2,4,5-trichlorohexa-2,4-dien-3-yl acetate
CID 123504333
methyl 4-chloro-3-methylpent-3-enoate
CID 71318191
(E)-2-methyl-3-(methylamino)pent-2-enoic acid
CID 87166202
3-ethyl-2-methoxypent-2-enamide
CID 139570543
(Z)-1,2-dichloro-1-[(Z)-1,2-dichlorobut-1-enoxy]but-1-ene
CID 88794570
dichloromethane;methyl hydrogen carbonate
CID 160547489
benzene;methoxymethane;methyl acetate;propane
CID 158395131
2-chloro-3-hydroxypent-2-enoic acid
CID 134274549
methyl 2-(1-hydroxypropan-2-ylidene)-3-oxopentanoate
CID 173499729
(E)-3-chlorooxycarbonyl-2-ethylpent-2-enoic acid
CID 88612694

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloro-1-methoxyprop-1-enyl)pent-2-enoic acid?
The IUPAC name of 3-chloro-2-(2-chloro-1-methoxyprop-1-enyl)pent-2-enoic acid (CID 123168106) is 3-chloro-2-(2-chloro-1-methoxyprop-1-enyl)pent-2-enoic acid.
What is the SMILES notation for 3-chloro-2-(2-chloro-1-methoxyprop-1-enyl)pent-2-enoic acid?
The canonical SMILES for 3-chloro-2-(2-chloro-1-methoxyprop-1-enyl)pent-2-enoic acid is CCC(Cl)=C(C(=O)O)C(OC)=C(C)Cl.
What is the InChIKey of 3-chloro-2-(2-chloro-1-methoxyprop-1-enyl)pent-2-enoic acid?
The InChIKey is GZWZOUDGPOWAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2O3/c1-4-6(11)7(9(12)13)8(14-3)5(2)10/h4H2,1-3H3,(H,12,13).
What are the key properties of 3-chloro-2-(2-chloro-1-methoxyprop-1-enyl)pent-2-enoic acid?
3-chloro-2-(2-chloro-1-methoxyprop-1-enyl)pent-2-enoic acid has a molecular weight of 239.10 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloro-1-methoxyprop-1-enyl)pent-2-enoic acid is sourced from PubChem (CID 123168106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).