1-chlorobut-3-en-2-yl acetate

C6H9ClO2 — CID 12671643

IUPAC1-chlorobut-3-en-2-yl acetate
SMILESC=CC(CCl)OC(C)=O
InChIInChI=1S/C6H9ClO2/c1-3-6(4-7)9-5(2)8/h3,6H,1,4H2,2H3
InChIKeyKBPZUIBHZRMFFC-UHFFFAOYSA-N
MW148.59 g/mol
LogP1.34
Rot. Bonds3

About 1-chlorobut-3-en-2-yl acetate

1-chlorobut-3-en-2-yl acetate (PubChem CID 12671643) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is 1-chlorobut-3-en-2-yl acetate.

Molecular Properties

Compound Name1-chlorobut-3-en-2-yl acetate
PubChem CID12671643
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Name1-chlorobut-3-en-2-yl acetate
SMILESC=CC(CCl)OC(C)=O
InChIInChI=1S/C6H9ClO2/c1-3-6(4-7)9-5(2)8/h3,6H,1,4H2,2H3
InChIKeyKBPZUIBHZRMFFC-UHFFFAOYSA-N
XLogP1.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.34
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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Related Compounds

[(2S)-1-chloro-3-oxopropan-2-yl] acetate
CID 87405340
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
3-acetyloxypent-4-enoic acid
CID 72978320
3-acetyloxypent-4-enyl acetate
CID 12815001
6-iodohex-1-en-3-yl acetate
CID 10858470
7-oxohept-1-en-3-yl acetate
CID 11052076
undec-1-en-3-yl acetate
CID 3023472
[(3S)-14-oxotetradec-1-en-3-yl] acetate
CID 102173042
[(2R)-but-3-en-2-yl] acetate
CID 11378468
[(3S)-6-chloro-6-diethoxyphosphoryl-5-oxohex-1-en-3-yl] acetate
CID 23421865
[1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate
CID 89188565

Frequently Asked Questions

What is the IUPAC name of 1-chlorobut-3-en-2-yl acetate?
The IUPAC name of 1-chlorobut-3-en-2-yl acetate (CID 12671643) is 1-chlorobut-3-en-2-yl acetate.
What is the SMILES notation for 1-chlorobut-3-en-2-yl acetate?
The canonical SMILES for 1-chlorobut-3-en-2-yl acetate is C=CC(CCl)OC(C)=O.
What is the InChIKey of 1-chlorobut-3-en-2-yl acetate?
The InChIKey is KBPZUIBHZRMFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-3-6(4-7)9-5(2)8/h3,6H,1,4H2,2H3.
What are the key properties of 1-chlorobut-3-en-2-yl acetate?
1-chlorobut-3-en-2-yl acetate has a molecular weight of 148.59 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobut-3-en-2-yl acetate is sourced from PubChem (CID 12671643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).