(E)-4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one

C13H22O2 — CID 5363768

IUPAC(E)-4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
SMILESCC(=O)/C=C/C1C(C)(C)CCCC1(C)O
InChIInChI=1S/C13H22O2/c1-10(14)6-7-11-12(2,3)8-5-9-13(11,4)15/h6-7,11,15H,5,8-9H2,1-4H3/b7-6+
InChIKeySFRUDMZKQYLSRE-VOTSOKGWSA-N
MW210.32 g/mol
LogP2.71
Rot. Bonds2

About (E)-4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one

(E)-4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one (PubChem CID 5363768) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (E)-4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
PubChem CID5363768
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(E)-4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
SMILESCC(=O)/C=C/C1C(C)(C)CCCC1(C)O
InChIInChI=1S/C13H22O2/c1-10(14)6-7-11-12(2,3)8-5-9-13(11,4)15/h6-7,11,15H,5,8-9H2,1-4H3/b7-6+
InChIKeySFRUDMZKQYLSRE-VOTSOKGWSA-N
XLogP2.71
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 ≤ 52.71
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

(E)-4-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one
CID 11892087
(E)-4-[(2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one
CID 145953728
8-Hydroxy-15,16-bisnor-11-labden-13-one
CID 6857787
(E)-4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 21630918
3-Buten-2-one, 4-(1,2-dihydroxy-2,6,6-trimethylcyclohexyl)-, [1alpha(E),2beta]-
CID 5363659
Dihydroxy-beta-ionone
CID 15693868
4-(1,2-Dihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
CID 538674
(4aS,8S,8aR)-8-hydroxy-4a,8-dimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 101413626
(E)-4-[(1R,3S,4S,6R)-3,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 162877438
(E)-4-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 162955035
(4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 163104707
(E)-4-[(1S,4S,6S)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 162955031

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one?
The IUPAC name of (E)-4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one (CID 5363768) is (E)-4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one is CC(=O)/C=C/C1C(C)(C)CCCC1(C)O.
What is the InChIKey of (E)-4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one?
The InChIKey is SFRUDMZKQYLSRE-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(14)6-7-11-12(2,3)8-5-9-13(11,4)15/h6-7,11,15H,5,8-9H2,1-4H3/b7-6+.
What are the key properties of (E)-4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one?
(E)-4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one has a molecular weight of 210.32 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-hydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one is sourced from PubChem (CID 5363768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).