methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxobutanoate

C11H16O4 — CID 134888473

IUPACmethyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)[C@H]1C=C[C@@H](O)CC1
InChIInChI=1S/C11H16O4/c1-7(12)10(11(14)15-2)8-3-5-9(13)6-4-8/h3,5,8-10,13H,4,6H2,1-2H3/t8-,9+,10?/m0/s1
InChIKeyCFABZESCSIHSPV-QIIDTADFSA-N
MW212.25 g/mol
LogP0.69
Rot. Bonds3

About methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxobutanoate

methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxobutanoate (PubChem CID 134888473) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxobutanoate
PubChem CID134888473
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Namemethyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)[C@H]1C=C[C@@H](O)CC1
InChIInChI=1S/C11H16O4/c1-7(12)10(11(14)15-2)8-3-5-9(13)6-4-8/h3,5,8-10,13H,4,6H2,1-2H3/t8-,9+,10?/m0/s1
InChIKeyCFABZESCSIHSPV-QIIDTADFSA-N
XLogP0.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxobutanoate (CID 134888473) is methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxobutanoate is COC(=O)C(C(C)=O)[C@H]1C=C[C@@H](O)CC1.
What is the InChIKey of methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxobutanoate?
The InChIKey is CFABZESCSIHSPV-QIIDTADFSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(12)10(11(14)15-2)8-3-5-9(13)6-4-8/h3,5,8-10,13H,4,6H2,1-2H3/t8-,9+,10?/m0/s1.
What are the key properties of methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxobutanoate?
methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxobutanoate has a molecular weight of 212.25 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4S)-4-hydroxycyclohex-2-en-1-yl]-3-oxobutanoate is sourced from PubChem (CID 134888473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).