pent-4-enyl 2-chlorobutanoate

C9H15ClO2 — CID 527681

IUPACpent-4-enyl 2-chlorobutanoate
SMILESC=CCCCOC(=O)C(Cl)CC
InChIInChI=1S/C9H15ClO2/c1-3-5-6-7-12-9(11)8(10)4-2/h3,8H,1,4-7H2,2H3
InChIKeyOADPPHWDKBRNQP-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.51
Rot. Bonds6

About pent-4-enyl 2-chlorobutanoate

pent-4-enyl 2-chlorobutanoate (PubChem CID 527681) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is pent-4-enyl 2-chlorobutanoate.

Molecular Properties

Compound Namepent-4-enyl 2-chlorobutanoate
PubChem CID527681
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Namepent-4-enyl 2-chlorobutanoate
SMILESC=CCCCOC(=O)C(Cl)CC
InChIInChI=1S/C9H15ClO2/c1-3-5-6-7-12-9(11)8(10)4-2/h3,8H,1,4-7H2,2H3
InChIKeyOADPPHWDKBRNQP-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (4e)-5-chloropent-4-enoate
CID 71664831
Ethyl (4z)-5-chloropent-4-enoate
CID 129770111
Propanoic acid, 2-chloro, 3-butenyl ester
CID 523724
4-Penten-1-ol, chloroacetate
CID 527598
4-Pentenoic acid, 3-chloro-, methyl ester
CID 574806
Ethyl 3-chloropent-4-enoate
CID 11194508
Ethyl 2,4-dichloropent-4-enoate
CID 86034098
Methyl 2,3-dichloropent-4-enoate
CID 129766500
Propan-2-yl 2,2-dichloropent-4-enoate
CID 135032026
Propanoic acid, 2-chloro, 1-methyl-3-butenyl ester
CID 523723
Propanoic acid, 2-chloro, 4-pentenyl ester
CID 523725
Butanoic acid, 2-chloro, 1-methyl-3-butenyl ester
CID 527674

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl 2-chlorobutanoate?
The IUPAC name of pent-4-enyl 2-chlorobutanoate (CID 527681) is pent-4-enyl 2-chlorobutanoate.
What is the SMILES notation for pent-4-enyl 2-chlorobutanoate?
The canonical SMILES for pent-4-enyl 2-chlorobutanoate is C=CCCCOC(=O)C(Cl)CC.
What is the InChIKey of pent-4-enyl 2-chlorobutanoate?
The InChIKey is OADPPHWDKBRNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-3-5-6-7-12-9(11)8(10)4-2/h3,8H,1,4-7H2,2H3.
What are the key properties of pent-4-enyl 2-chlorobutanoate?
pent-4-enyl 2-chlorobutanoate has a molecular weight of 190.67 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-enyl 2-chlorobutanoate is sourced from PubChem (CID 527681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).