ethyl (1S,6S)-4-chloro-1,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

C11H15ClO3 — CID 12071837

IUPACethyl (1S,6S)-4-chloro-1,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(C)C(=O)C=C(Cl)C[C@@H]1C
InChIInChI=1S/C11H15ClO3/c1-4-15-10(14)11(3)7(2)5-8(12)6-9(11)13/h6-7H,4-5H2,1-3H3/t7-,11-/m0/s1
InChIKeyBTCPZAIXVRTXIA-CPCISQLKSA-N
MW230.69 g/mol
LogP2.29
Rot. Bonds2

About ethyl (1S,6S)-4-chloro-1,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

ethyl (1S,6S)-4-chloro-1,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 12071837) has the molecular formula C11H15ClO3 and a molecular weight of 230.69 g/mol. Its IUPAC name is ethyl (1S,6S)-4-chloro-1,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-4-chloro-1,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID12071837
Molecular FormulaC11H15ClO3
Molecular Weight230.69 g/mol
Exact Mass230.07
IUPAC Nameethyl (1S,6S)-4-chloro-1,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(C)C(=O)C=C(Cl)C[C@@H]1C
InChIInChI=1S/C11H15ClO3/c1-4-15-10(14)11(3)7(2)5-8(12)6-9(11)13/h6-7H,4-5H2,1-3H3/t7-,11-/m0/s1
InChIKeyBTCPZAIXVRTXIA-CPCISQLKSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-4-chloro-1,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-4-chloro-1,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate (CID 12071837) is ethyl (1S,6S)-4-chloro-1,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-4-chloro-1,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-4-chloro-1,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)[C@]1(C)C(=O)C=C(Cl)C[C@@H]1C.
What is the InChIKey of ethyl (1S,6S)-4-chloro-1,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is BTCPZAIXVRTXIA-CPCISQLKSA-N. The full InChI is InChI=1S/C11H15ClO3/c1-4-15-10(14)11(3)7(2)5-8(12)6-9(11)13/h6-7H,4-5H2,1-3H3/t7-,11-/m0/s1.
What are the key properties of ethyl (1S,6S)-4-chloro-1,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl (1S,6S)-4-chloro-1,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 230.69 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-4-chloro-1,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 12071837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).