3-hydroxy-1-[(1S,2R)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one

C13H22O2 — CID 69251147

IUPAC3-hydroxy-1-[(1S,2R)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one
SMILESCC(O)CC(=O)[C@H]1[C@H](C)C=CCC1(C)C
InChIInChI=1S/C13H22O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h5-6,9-10,12,14H,7-8H2,1-4H3/t9-,10?,12-/m1/s1
InChIKeySSRRGIDSLCEXLZ-UPCOPKIUSA-N
MW210.32 g/mol
LogP2.56
Rot. Bonds3

About 3-hydroxy-1-[(1S,2R)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one

3-hydroxy-1-[(1S,2R)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one (PubChem CID 69251147) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-hydroxy-1-[(1S,2R)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[(1S,2R)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one
PubChem CID69251147
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-hydroxy-1-[(1S,2R)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one
SMILESCC(O)CC(=O)[C@H]1[C@H](C)C=CCC1(C)C
InChIInChI=1S/C13H22O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h5-6,9-10,12,14H,7-8H2,1-4H3/t9-,10?,12-/m1/s1
InChIKeySSRRGIDSLCEXLZ-UPCOPKIUSA-N
XLogP2.56
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 ≤ 52.56
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 3-hydroxy-1-[(1S,2R)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one?
The IUPAC name of 3-hydroxy-1-[(1S,2R)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one (CID 69251147) is 3-hydroxy-1-[(1S,2R)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one.
What is the SMILES notation for 3-hydroxy-1-[(1S,2R)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one?
The canonical SMILES for 3-hydroxy-1-[(1S,2R)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one is CC(O)CC(=O)[C@H]1[C@H](C)C=CCC1(C)C.
What is the InChIKey of 3-hydroxy-1-[(1S,2R)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one?
The InChIKey is SSRRGIDSLCEXLZ-UPCOPKIUSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-6-5-7-13(3,4)12(9)11(15)8-10(2)14/h5-6,9-10,12,14H,7-8H2,1-4H3/t9-,10?,12-/m1/s1.
What are the key properties of 3-hydroxy-1-[(1S,2R)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one?
3-hydroxy-1-[(1S,2R)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(1S,2R)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-1-one is sourced from PubChem (CID 69251147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).