(3E)-2-chlorohepta-1,3,6-triene-2,3,4-tricarboxylic acid

C10H9ClO6 — CID 88609793

IUPAC(3E)-2-chlorohepta-1,3,6-triene-2,3,4-tricarboxylic acid
SMILESC=CC(C(=O)O)/C(C(=O)O)=C(\C(=C)Cl)C(=O)O
InChIInChI=1S/C10H9ClO6/c1-3-5(8(12)13)7(10(16)17)6(4(2)11)9(14)15/h3,5H,1-2H2,(H,12,13)(H,14,15)(H,16,17)/b7-6-
InChIKeyJXVNGZAUTHIXOE-SREVYHEPSA-N
MW260.63 g/mol
LogP1.09
Rot. Bonds6

About (3E)-2-chlorohepta-1,3,6-triene-2,3,4-tricarboxylic acid

(3E)-2-chlorohepta-1,3,6-triene-2,3,4-tricarboxylic acid (PubChem CID 88609793) has the molecular formula C10H9ClO6 and a molecular weight of 260.63 g/mol. Its IUPAC name is (3E)-2-chlorohepta-1,3,6-triene-2,3,4-tricarboxylic acid.

Molecular Properties

Compound Name(3E)-2-chlorohepta-1,3,6-triene-2,3,4-tricarboxylic acid
PubChem CID88609793
Molecular FormulaC10H9ClO6
Molecular Weight260.63 g/mol
Exact Mass260.01
IUPAC Name(3E)-2-chlorohepta-1,3,6-triene-2,3,4-tricarboxylic acid
SMILESC=CC(C(=O)O)/C(C(=O)O)=C(\C(=C)Cl)C(=O)O
InChIInChI=1S/C10H9ClO6/c1-3-5(8(12)13)7(10(16)17)6(4(2)11)9(14)15/h3,5H,1-2H2,(H,12,13)(H,14,15)(H,16,17)/b7-6-
InChIKeyJXVNGZAUTHIXOE-SREVYHEPSA-N
XLogP1.09
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.63
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-chloroprop-2-enoic acid;rutherfordium;yttrium
CID 58856303
2-chloroprop-2-enoic acid;styrene
CID 87853841
2-benzhydryloxycarbonylbut-3-enoic acid
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3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid
CID 3388784
5-chloro-4-ethenylhexa-3,5-dienoic acid
CID 57084398
2-butoxycarbonylbut-3-enoic acid
CID 150960339
2-benzylbut-3-enoyl chloride
CID 11287032
(Z)-3-ethenoxycarbonyl-4-ethenylpent-2-enedioic acid
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acetic acid;2-chlorobuta-1,3-diene
CID 87071838

Frequently Asked Questions

What is the IUPAC name of (3E)-2-chlorohepta-1,3,6-triene-2,3,4-tricarboxylic acid?
The IUPAC name of (3E)-2-chlorohepta-1,3,6-triene-2,3,4-tricarboxylic acid (CID 88609793) is (3E)-2-chlorohepta-1,3,6-triene-2,3,4-tricarboxylic acid.
What is the SMILES notation for (3E)-2-chlorohepta-1,3,6-triene-2,3,4-tricarboxylic acid?
The canonical SMILES for (3E)-2-chlorohepta-1,3,6-triene-2,3,4-tricarboxylic acid is C=CC(C(=O)O)/C(C(=O)O)=C(\C(=C)Cl)C(=O)O.
What is the InChIKey of (3E)-2-chlorohepta-1,3,6-triene-2,3,4-tricarboxylic acid?
The InChIKey is JXVNGZAUTHIXOE-SREVYHEPSA-N. The full InChI is InChI=1S/C10H9ClO6/c1-3-5(8(12)13)7(10(16)17)6(4(2)11)9(14)15/h3,5H,1-2H2,(H,12,13)(H,14,15)(H,16,17)/b7-6-.
What are the key properties of (3E)-2-chlorohepta-1,3,6-triene-2,3,4-tricarboxylic acid?
(3E)-2-chlorohepta-1,3,6-triene-2,3,4-tricarboxylic acid has a molecular weight of 260.63 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-chlorohepta-1,3,6-triene-2,3,4-tricarboxylic acid is sourced from PubChem (CID 88609793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).