4-chloro-3-ethoxycarbonylhepta-3,5-dienoic acid

C10H13ClO4 — CID 54463365

IUPAC4-chloro-3-ethoxycarbonylhepta-3,5-dienoic acid
SMILESCC=CC(Cl)=C(CC(=O)O)C(=O)OCC
InChIInChI=1S/C10H13ClO4/c1-3-5-8(11)7(6-9(12)13)10(14)15-4-2/h3,5H,4,6H2,1-2H3,(H,12,13)
InChIKeyXDDTZDYARUBHEM-UHFFFAOYSA-N
MW232.66 g/mol
LogP2.09
Rot. Bonds5

About 4-chloro-3-ethoxycarbonylhepta-3,5-dienoic acid

4-chloro-3-ethoxycarbonylhepta-3,5-dienoic acid (PubChem CID 54463365) has the molecular formula C10H13ClO4 and a molecular weight of 232.66 g/mol. Its IUPAC name is 4-chloro-3-ethoxycarbonylhepta-3,5-dienoic acid.

Molecular Properties

Compound Name4-chloro-3-ethoxycarbonylhepta-3,5-dienoic acid
PubChem CID54463365
Molecular FormulaC10H13ClO4
Molecular Weight232.66 g/mol
Exact Mass232.05
IUPAC Name4-chloro-3-ethoxycarbonylhepta-3,5-dienoic acid
SMILESCC=CC(Cl)=C(CC(=O)O)C(=O)OCC
InChIInChI=1S/C10H13ClO4/c1-3-5-8(11)7(6-9(12)13)10(14)15-4-2/h3,5H,4,6H2,1-2H3,(H,12,13)
InChIKeyXDDTZDYARUBHEM-UHFFFAOYSA-N
XLogP2.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.66
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-aminoethyl)-4-chlorohepta-3,5-dienoic acid
CID 91288261
(3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid
CID 10703096
ethyl 2-(hexa-2,4-dien-3-ylamino)-2-oxoacetate
CID 90908970
ethyl (E)-2-[(E)-prop-1-enyl]pent-2-enoate
CID 46873133
ethyl (E)-but-2-enoate;methanamine
CID 88817268
(E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid
CID 119098846
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562
sodium (Z)-2-chloro-3-ethoxy-3-oxoprop-1-en-1-olate
CID 23697601
ethyl 2-chloro-2-oxoacetate;hydrate
CID 174430956
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
ethyl (Z)-2-hydroxy-3-sulfanylprop-2-enoate
CID 90233664
ethyl 2-methoxybut-2-enoate
CID 141457807

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethoxycarbonylhepta-3,5-dienoic acid?
The IUPAC name of 4-chloro-3-ethoxycarbonylhepta-3,5-dienoic acid (CID 54463365) is 4-chloro-3-ethoxycarbonylhepta-3,5-dienoic acid.
What is the SMILES notation for 4-chloro-3-ethoxycarbonylhepta-3,5-dienoic acid?
The canonical SMILES for 4-chloro-3-ethoxycarbonylhepta-3,5-dienoic acid is CC=CC(Cl)=C(CC(=O)O)C(=O)OCC.
What is the InChIKey of 4-chloro-3-ethoxycarbonylhepta-3,5-dienoic acid?
The InChIKey is XDDTZDYARUBHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO4/c1-3-5-8(11)7(6-9(12)13)10(14)15-4-2/h3,5H,4,6H2,1-2H3,(H,12,13).
What are the key properties of 4-chloro-3-ethoxycarbonylhepta-3,5-dienoic acid?
4-chloro-3-ethoxycarbonylhepta-3,5-dienoic acid has a molecular weight of 232.66 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethoxycarbonylhepta-3,5-dienoic acid is sourced from PubChem (CID 54463365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).