4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one

C13H22O2 — CID 162955034

IUPAC4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
SMILESCC(=O)C=C[C@H]1[C@H](C)C[C@H](O)CC1(C)C
InChIInChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,11-12,15H,7-8H2,1-4H3/t9-,11+,12+/m1/s1
InChIKeyFEQPLOLFLKUQNO-USWWRNFRSA-N
MW210.32 g/mol
LogP2.56
Rot. Bonds2

About 4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one

4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one (PubChem CID 162955034) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
PubChem CID162955034
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
SMILESCC(=O)C=C[C@H]1[C@H](C)C[C@H](O)CC1(C)C
InChIInChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,11-12,15H,7-8H2,1-4H3/t9-,11+,12+/m1/s1
InChIKeyFEQPLOLFLKUQNO-USWWRNFRSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 57031667
2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carbonyl chloride
CID 88716019
4-[(1S,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
CID 155254907
(E)-4-[(1R,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
CID 102395529
cis-(1R,3R)-2,2-dimethyl-3-(3-oxobut-1-enyl)cyclopropane-1-carboxylic acid
CID 57004186
4-(2,6,6-trimethylcyclohex-3-en-1-yl)but-3-en-2-one
CID 156791196
4-(2,2,3,6-tetramethylcyclohex-3-en-1-yl)but-3-en-2-one
CID 57129952
2-[(1R,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]acetic acid
CID 102202274
5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one
CID 163114704
(1R,4R,5S)-4-[(E,3R,7R,12R,16R)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadec-17-enyl]-3,3,5-trimethylcyclohexan-1-ol
CID 172991149
(2E,4E)-5-[(3S,4R,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoic acid
CID 102367642
(E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid
CID 67805353

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
The IUPAC name of 4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one (CID 162955034) is 4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one.
What is the SMILES notation for 4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
The canonical SMILES for 4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one is CC(=O)C=C[C@H]1[C@H](C)C[C@H](O)CC1(C)C.
What is the InChIKey of 4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
The InChIKey is FEQPLOLFLKUQNO-USWWRNFRSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,11-12,15H,7-8H2,1-4H3/t9-,11+,12+/m1/s1.
What are the key properties of 4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one?
4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one has a molecular weight of 210.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one is sourced from PubChem (CID 162955034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).