(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) (E)-but-2-enoate

C12H15ClO3 — CID 100922304

IUPAC(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1=C(Cl)C(=O)CC(C)(C)C1
InChIInChI=1S/C12H15ClO3/c1-4-5-10(15)16-9-7-12(2,3)6-8(14)11(9)13/h4-5H,6-7H2,1-3H3/b5-4+
InChIKeyHMABIACPXXIZCN-SNAWJCMRSA-N
MW242.70 g/mol
LogP2.95
Rot. Bonds2

About (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) (E)-but-2-enoate

(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) (E)-but-2-enoate (PubChem CID 100922304) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) (E)-but-2-enoate.

Molecular Properties

Compound Name(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) (E)-but-2-enoate
PubChem CID100922304
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1=C(Cl)C(=O)CC(C)(C)C1
InChIInChI=1S/C12H15ClO3/c1-4-5-10(15)16-9-7-12(2,3)6-8(14)11(9)13/h4-5H,6-7H2,1-3H3/b5-4+
InChIKeyHMABIACPXXIZCN-SNAWJCMRSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) (E)-but-2-enoate?
The IUPAC name of (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) (E)-but-2-enoate (CID 100922304) is (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) (E)-but-2-enoate.
What is the SMILES notation for (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) (E)-but-2-enoate?
The canonical SMILES for (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) (E)-but-2-enoate is C/C=C/C(=O)OC1=C(Cl)C(=O)CC(C)(C)C1.
What is the InChIKey of (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) (E)-but-2-enoate?
The InChIKey is HMABIACPXXIZCN-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-4-5-10(15)16-9-7-12(2,3)6-8(14)11(9)13/h4-5H,6-7H2,1-3H3/b5-4+.
What are the key properties of (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) (E)-but-2-enoate?
(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) (E)-but-2-enoate has a molecular weight of 242.70 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) (E)-but-2-enoate is sourced from PubChem (CID 100922304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).