ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate

C11H18O3 — CID 131065382

IUPACethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)CCC(O)C=C1C
InChIInChI=1S/C11H18O3/c1-4-14-10(13)11(3)6-5-9(12)7-8(11)2/h7,9,12H,4-6H2,1-3H3/t9?,11-/m0/s1
InChIKeyIBJONQKFMQVUGW-UMJHXOGRSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds2

About ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate

ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate (PubChem CID 131065382) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate
PubChem CID131065382
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)CCC(O)C=C1C
InChIInChI=1S/C11H18O3/c1-4-14-10(13)11(3)6-5-9(12)7-8(11)2/h7,9,12H,4-6H2,1-3H3/t9?,11-/m0/s1
InChIKeyIBJONQKFMQVUGW-UMJHXOGRSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 135039689
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CID 159386259
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CID 6932755
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911
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ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
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ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
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ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
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CID 171493165

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate (CID 131065382) is ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate is CCOC(=O)[C@@]1(C)CCC(O)C=C1C.
What is the InChIKey of ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is IBJONQKFMQVUGW-UMJHXOGRSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-14-10(13)11(3)6-5-9(12)7-8(11)2/h7,9,12H,4-6H2,1-3H3/t9?,11-/m0/s1.
What are the key properties of ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate?
ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 131065382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).