2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride

C10H13ClO2 — CID 88716019

IUPAC2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride
SMILESCC(=O)/C=C/C1C(C(=O)Cl)C1(C)C
InChIInChI=1S/C10H13ClO2/c1-6(12)4-5-7-8(9(11)13)10(7,2)3/h4-5,7-8H,1-3H3/b5-4+
InChIKeyVHQDWSOWPAYEOY-SNAWJCMRSA-N
MW200.66 g/mol
LogP2.17
Rot. Bonds3

About 2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride

2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride (PubChem CID 88716019) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride.

Molecular Properties

Compound Name2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride
PubChem CID88716019
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride
SMILESCC(=O)/C=C/C1C(C(=O)Cl)C1(C)C
InChIInChI=1S/C10H13ClO2/c1-6(12)4-5-7-8(9(11)13)10(7,2)3/h4-5,7-8H,1-3H3/b5-4+
InChIKeyVHQDWSOWPAYEOY-SNAWJCMRSA-N
XLogP2.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride?
The IUPAC name of 2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride (CID 88716019) is 2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride.
What is the SMILES notation for 2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride?
The canonical SMILES for 2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride is CC(=O)/C=C/C1C(C(=O)Cl)C1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride?
The InChIKey is VHQDWSOWPAYEOY-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-6(12)4-5-7-8(9(11)13)10(7,2)3/h4-5,7-8H,1-3H3/b5-4+.
What are the key properties of 2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride?
2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride has a molecular weight of 200.66 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride is sourced from PubChem (CID 88716019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).