(2S)-1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one

C13H22O2 — CID 10560405

IUPAC(2S)-1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one
SMILESCC1=C(C)C[C@@H](C(=O)[C@@H](O)C(C)C)CC1
InChIInChI=1S/C13H22O2/c1-8(2)12(14)13(15)11-6-5-9(3)10(4)7-11/h8,11-12,14H,5-7H2,1-4H3/t11-,12-/m0/s1
InChIKeyGYDJOTSFXUSLPI-RYUDHWBXSA-N
MW210.32 g/mol
LogP2.71
Rot. Bonds3

About (2S)-1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one

(2S)-1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one (PubChem CID 10560405) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S)-1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one
PubChem CID10560405
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2S)-1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one
SMILESCC1=C(C)C[C@@H](C(=O)[C@@H](O)C(C)C)CC1
InChIInChI=1S/C13H22O2/c1-8(2)12(14)13(15)11-6-5-9(3)10(4)7-11/h8,11-12,14H,5-7H2,1-4H3/t11-,12-/m0/s1
InChIKeyGYDJOTSFXUSLPI-RYUDHWBXSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one?
The IUPAC name of (2S)-1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one (CID 10560405) is (2S)-1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one.
What is the SMILES notation for (2S)-1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one?
The canonical SMILES for (2S)-1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one is CC1=C(C)C[C@@H](C(=O)[C@@H](O)C(C)C)CC1.
What is the InChIKey of (2S)-1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one?
The InChIKey is GYDJOTSFXUSLPI-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H22O2/c1-8(2)12(14)13(15)11-6-5-9(3)10(4)7-11/h8,11-12,14H,5-7H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of (2S)-1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one?
(2S)-1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S)-3,4-dimethylcyclohex-3-en-1-yl]-2-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 10560405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).