but-3-enyl 2-chlorobutanoate

C8H13ClO2 — CID 527680

IUPACbut-3-enyl 2-chlorobutanoate
SMILESC=CCCOC(=O)C(Cl)CC
InChIInChI=1S/C8H13ClO2/c1-3-5-6-11-8(10)7(9)4-2/h3,7H,1,4-6H2,2H3
InChIKeyUZUCXEVHKDWGRI-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds5

About but-3-enyl 2-chlorobutanoate

but-3-enyl 2-chlorobutanoate (PubChem CID 527680) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is but-3-enyl 2-chlorobutanoate.

Molecular Properties

Compound Namebut-3-enyl 2-chlorobutanoate
PubChem CID527680
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Namebut-3-enyl 2-chlorobutanoate
SMILESC=CCCOC(=O)C(Cl)CC
InChIInChI=1S/C8H13ClO2/c1-3-5-6-11-8(10)7(9)4-2/h3,7H,1,4-6H2,2H3
InChIKeyUZUCXEVHKDWGRI-UHFFFAOYSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.12
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
Ethyl 2-chloro-3-methyl-3-butenoate
CID 14565731
Ethyl 3-chloropent-4-enoate
CID 11194508
Propanoic acid, 2-chloro, 1-methyl-3-butenyl ester
CID 523723
Propanoic acid, 2-chloro, 4-pentenyl ester
CID 523725
Propanoic acid, 3-chloro, 3-butenyl ester
CID 523732
3-Buten-1-ol, chloroacetate
CID 527591
Butanoic acid, 2-chloro, 1-methyl-3-butenyl ester
CID 527674
Butanoic acid, 2-chloro, 4-pentenyl ester
CID 527681
Butanoic acid, 3-chloro, 1-methyl-3-butenyl ester
CID 527686

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-chlorobutanoate?
The IUPAC name of but-3-enyl 2-chlorobutanoate (CID 527680) is but-3-enyl 2-chlorobutanoate.
What is the SMILES notation for but-3-enyl 2-chlorobutanoate?
The canonical SMILES for but-3-enyl 2-chlorobutanoate is C=CCCOC(=O)C(Cl)CC.
What is the InChIKey of but-3-enyl 2-chlorobutanoate?
The InChIKey is UZUCXEVHKDWGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-3-5-6-11-8(10)7(9)4-2/h3,7H,1,4-6H2,2H3.
What are the key properties of but-3-enyl 2-chlorobutanoate?
but-3-enyl 2-chlorobutanoate has a molecular weight of 176.64 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-chlorobutanoate is sourced from PubChem (CID 527680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).