3-(chloromethyl)but-3-enyl propanoate

C8H13ClO2 — CID 14522463

IUPAC3-(chloromethyl)but-3-enyl propanoate
SMILESC=C(CCl)CCOC(=O)CC
InChIInChI=1S/C8H13ClO2/c1-3-8(10)11-5-4-7(2)6-9/h2-6H2,1H3
InChIKeyDWEOHNTYDQMSMV-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds5

About 3-(chloromethyl)but-3-enyl propanoate

3-(chloromethyl)but-3-enyl propanoate (PubChem CID 14522463) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is 3-(chloromethyl)but-3-enyl propanoate.

Molecular Properties

Compound Name3-(chloromethyl)but-3-enyl propanoate
PubChem CID14522463
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name3-(chloromethyl)but-3-enyl propanoate
SMILESC=C(CCl)CCOC(=O)CC
InChIInChI=1S/C8H13ClO2/c1-3-8(10)11-5-4-7(2)6-9/h2-6H2,1H3
InChIKeyDWEOHNTYDQMSMV-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)but-3-enyl propanoate?
The IUPAC name of 3-(chloromethyl)but-3-enyl propanoate (CID 14522463) is 3-(chloromethyl)but-3-enyl propanoate.
What is the SMILES notation for 3-(chloromethyl)but-3-enyl propanoate?
The canonical SMILES for 3-(chloromethyl)but-3-enyl propanoate is C=C(CCl)CCOC(=O)CC.
What is the InChIKey of 3-(chloromethyl)but-3-enyl propanoate?
The InChIKey is DWEOHNTYDQMSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-3-8(10)11-5-4-7(2)6-9/h2-6H2,1H3.
What are the key properties of 3-(chloromethyl)but-3-enyl propanoate?
3-(chloromethyl)but-3-enyl propanoate 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 3-(chloromethyl)but-3-enyl propanoate is sourced from PubChem (CID 14522463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).