1-chlorobutyl hexa-2,4-dienoate

C10H15ClO2 — CID 154100983

IUPAC1-chlorobutyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OC(Cl)CCC
InChIInChI=1S/C10H15ClO2/c1-3-5-6-8-10(12)13-9(11)7-4-2/h3,5-6,8-9H,4,7H2,1-2H3
InChIKeyPCWHBVLMHQCBPE-UHFFFAOYSA-N
MW202.68 g/mol
LogP3.03
Rot. Bonds5

About 1-chlorobutyl hexa-2,4-dienoate

1-chlorobutyl hexa-2,4-dienoate (PubChem CID 154100983) has the molecular formula C10H15ClO2 and a molecular weight of 202.68 g/mol. Its IUPAC name is 1-chlorobutyl hexa-2,4-dienoate.

Molecular Properties

Compound Name1-chlorobutyl hexa-2,4-dienoate
PubChem CID154100983
Molecular FormulaC10H15ClO2
Molecular Weight202.68 g/mol
Exact Mass202.08
IUPAC Name1-chlorobutyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OC(Cl)CCC
InChIInChI=1S/C10H15ClO2/c1-3-5-6-8-10(12)13-9(11)7-4-2/h3,5-6,8-9H,4,7H2,1-2H3
InChIKeyPCWHBVLMHQCBPE-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate
CID 156705703
1-aminoethyl (2E,4E)-hexa-2,4-dienoate
CID 174536544
chloromethyl (2E,4E)-hexa-2,4-dienoate
CID 88646612
butyl (2Z,4E)-hexa-2,4-dienoate
CID 92529716
dipentan-3-yl hexa-2,4-dienedioate
CID 123772467
2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
(2-hexa-2,4-dienoyloxy-3-tetradecanoyloxypropyl) hexadecanoate
CID 162976184
[(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 101186888
potassium;butyl (2E,4E)-hexa-2,4-dienoate;hydride
CID 173308758
1-chlorobutyl ethylsulfanylformate
CID 86034908
(1,1-dichloropropan-2-ylideneamino) hexa-2,4-dienoate
CID 88682817

Frequently Asked Questions

What is the IUPAC name of 1-chlorobutyl hexa-2,4-dienoate?
The IUPAC name of 1-chlorobutyl hexa-2,4-dienoate (CID 154100983) is 1-chlorobutyl hexa-2,4-dienoate.
What is the SMILES notation for 1-chlorobutyl hexa-2,4-dienoate?
The canonical SMILES for 1-chlorobutyl hexa-2,4-dienoate is CC=CC=CC(=O)OC(Cl)CCC.
What is the InChIKey of 1-chlorobutyl hexa-2,4-dienoate?
The InChIKey is PCWHBVLMHQCBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO2/c1-3-5-6-8-10(12)13-9(11)7-4-2/h3,5-6,8-9H,4,7H2,1-2H3.
What are the key properties of 1-chlorobutyl hexa-2,4-dienoate?
1-chlorobutyl hexa-2,4-dienoate has a molecular weight of 202.68 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobutyl hexa-2,4-dienoate is sourced from PubChem (CID 154100983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).