butyl 4-chloropent-4-enoate

C9H15ClO2 — CID 154094924

IUPACbutyl 4-chloropent-4-enoate
SMILESC=C(Cl)CCC(=O)OCCCC
InChIInChI=1S/C9H15ClO2/c1-3-4-7-12-9(11)6-5-8(2)10/h2-7H2,1H3
InChIKeyLDAIEITUCJNWGG-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.86
Rot. Bonds6

About butyl 4-chloropent-4-enoate

butyl 4-chloropent-4-enoate (PubChem CID 154094924) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is butyl 4-chloropent-4-enoate.

Molecular Properties

Compound Namebutyl 4-chloropent-4-enoate
PubChem CID154094924
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Namebutyl 4-chloropent-4-enoate
SMILESC=C(Cl)CCC(=O)OCCCC
InChIInChI=1S/C9H15ClO2/c1-3-4-7-12-9(11)6-5-8(2)10/h2-7H2,1H3
InChIKeyLDAIEITUCJNWGG-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-chloro-2,2-dimethyl-4-pentenoate
CID 522869
Ethyl 3-chloropent-4-enoate
CID 11194508
Methyl 4-chloropent-4-enoate
CID 12583069
Ethyl 2,4-dichloropent-4-enoate
CID 86034098
Butanoic acid, 3-chloro, 4-pentenyl ester
CID 527693
Butanoic acid, 4-chloro, 4-pentenyl ester
CID 527704
Ethyl 4-chloro-2,2-dimethylpent-4-enoate
CID 3653118
Propan-2-yl 4-chloro-2-oxopent-4-enoate
CID 18370578
Ethyl 4-chloro-2-oxopent-4-enoate
CID 18370797
Ethenyl 4-chloropent-4-enoate
CID 57124907
6-Chlorohepta-1,2,6-trienyl acetate
CID 57452739
Ethyl 4-chloro-4-pentenoate
CID 86000258

Frequently Asked Questions

What is the IUPAC name of butyl 4-chloropent-4-enoate?
The IUPAC name of butyl 4-chloropent-4-enoate (CID 154094924) is butyl 4-chloropent-4-enoate.
What is the SMILES notation for butyl 4-chloropent-4-enoate?
The canonical SMILES for butyl 4-chloropent-4-enoate is C=C(Cl)CCC(=O)OCCCC.
What is the InChIKey of butyl 4-chloropent-4-enoate?
The InChIKey is LDAIEITUCJNWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-3-4-7-12-9(11)6-5-8(2)10/h2-7H2,1H3.
What are the key properties of butyl 4-chloropent-4-enoate?
butyl 4-chloropent-4-enoate has a molecular weight of 190.67 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-chloropent-4-enoate is sourced from PubChem (CID 154094924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).