(2Z,4Z)-2-(1-chloroethenyl)-5-methylocta-2,4-dienoic acid

C11H15ClO2 — CID 142310954

IUPAC(2Z,4Z)-2-(1-chloroethenyl)-5-methylocta-2,4-dienoic acid
SMILESC=C(Cl)/C(=C\C=C(\C)CCC)C(=O)O
InChIInChI=1S/C11H15ClO2/c1-4-5-8(2)6-7-10(9(3)12)11(13)14/h6-7H,3-5H2,1-2H3,(H,13,14)/b8-6-,10-7+
InChIKeyIOAUZVFQRBUBTR-GOOBONSCSA-N
MW214.69 g/mol
LogP3.50
Rot. Bonds5

About (2Z,4Z)-2-(1-chloroethenyl)-5-methylocta-2,4-dienoic acid

(2Z,4Z)-2-(1-chloroethenyl)-5-methylocta-2,4-dienoic acid (PubChem CID 142310954) has the molecular formula C11H15ClO2 and a molecular weight of 214.69 g/mol. Its IUPAC name is (2Z,4Z)-2-(1-chloroethenyl)-5-methylocta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4Z)-2-(1-chloroethenyl)-5-methylocta-2,4-dienoic acid
PubChem CID142310954
Molecular FormulaC11H15ClO2
Molecular Weight214.69 g/mol
Exact Mass214.08
IUPAC Name(2Z,4Z)-2-(1-chloroethenyl)-5-methylocta-2,4-dienoic acid
SMILESC=C(Cl)/C(=C\C=C(\C)CCC)C(=O)O
InChIInChI=1S/C11H15ClO2/c1-4-5-8(2)6-7-10(9(3)12)11(13)14/h6-7H,3-5H2,1-2H3,(H,13,14)/b8-6-,10-7+
InChIKeyIOAUZVFQRBUBTR-GOOBONSCSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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CID 173230752

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-(1-chloroethenyl)-5-methylocta-2,4-dienoic acid?
The IUPAC name of (2Z,4Z)-2-(1-chloroethenyl)-5-methylocta-2,4-dienoic acid (CID 142310954) is (2Z,4Z)-2-(1-chloroethenyl)-5-methylocta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4Z)-2-(1-chloroethenyl)-5-methylocta-2,4-dienoic acid?
The canonical SMILES for (2Z,4Z)-2-(1-chloroethenyl)-5-methylocta-2,4-dienoic acid is C=C(Cl)/C(=C\C=C(\C)CCC)C(=O)O.
What is the InChIKey of (2Z,4Z)-2-(1-chloroethenyl)-5-methylocta-2,4-dienoic acid?
The InChIKey is IOAUZVFQRBUBTR-GOOBONSCSA-N. The full InChI is InChI=1S/C11H15ClO2/c1-4-5-8(2)6-7-10(9(3)12)11(13)14/h6-7H,3-5H2,1-2H3,(H,13,14)/b8-6-,10-7+.
What are the key properties of (2Z,4Z)-2-(1-chloroethenyl)-5-methylocta-2,4-dienoic acid?
(2Z,4Z)-2-(1-chloroethenyl)-5-methylocta-2,4-dienoic acid has a molecular weight of 214.69 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-(1-chloroethenyl)-5-methylocta-2,4-dienoic acid is sourced from PubChem (CID 142310954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).