3-hydroxy-3-(3-hydroxybut-1-enyl)-2,4,4-trimethylcyclohexan-1-one

C13H22O3 — CID 175225588

IUPAC3-hydroxy-3-(3-hydroxybut-1-enyl)-2,4,4-trimethylcyclohexan-1-one
SMILESCC(O)C=CC1(O)C(C)C(=O)CCC1(C)C
InChIInChI=1S/C13H22O3/c1-9(14)5-8-13(16)10(2)11(15)6-7-12(13,3)4/h5,8-10,14,16H,6-7H2,1-4H3
InChIKeyQUPOEZUYFJNKDP-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.68
Rot. Bonds2

About 3-hydroxy-3-(3-hydroxybut-1-enyl)-2,4,4-trimethylcyclohexan-1-one

3-hydroxy-3-(3-hydroxybut-1-enyl)-2,4,4-trimethylcyclohexan-1-one (PubChem CID 175225588) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-hydroxy-3-(3-hydroxybut-1-enyl)-2,4,4-trimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-hydroxy-3-(3-hydroxybut-1-enyl)-2,4,4-trimethylcyclohexan-1-one
PubChem CID175225588
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-hydroxy-3-(3-hydroxybut-1-enyl)-2,4,4-trimethylcyclohexan-1-one
SMILESCC(O)C=CC1(O)C(C)C(=O)CCC1(C)C
InChIInChI=1S/C13H22O3/c1-9(14)5-8-13(16)10(2)11(15)6-7-12(13,3)4/h5,8-10,14,16H,6-7H2,1-4H3
InChIKeyQUPOEZUYFJNKDP-UHFFFAOYSA-N
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Aspermytin A
CID 9993091
(2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione
CID 14378403
Libertalide L
CID 139589843
Laevinol B
CID 5326375
Laevinol C
CID 5326386
laevinols D
CID 5326387
(4aR,7R,9aR)-7-hydroxy-4,4,6,9a-tetramethyl-1,2,3,4a,7,8-hexahydrobenzo[7]annulen-9-one
CID 10490011
4,5-Dihydroblumenol
CID 21630916
4-Hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one
CID 23136584
alpha-pallidopenillin A
CID 132526749
Peaurantiogriseol A
CID 139588227
Taylor D
CID 394229

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(3-hydroxybut-1-enyl)-2,4,4-trimethylcyclohexan-1-one?
The IUPAC name of 3-hydroxy-3-(3-hydroxybut-1-enyl)-2,4,4-trimethylcyclohexan-1-one (CID 175225588) is 3-hydroxy-3-(3-hydroxybut-1-enyl)-2,4,4-trimethylcyclohexan-1-one.
What is the SMILES notation for 3-hydroxy-3-(3-hydroxybut-1-enyl)-2,4,4-trimethylcyclohexan-1-one?
The canonical SMILES for 3-hydroxy-3-(3-hydroxybut-1-enyl)-2,4,4-trimethylcyclohexan-1-one is CC(O)C=CC1(O)C(C)C(=O)CCC1(C)C.
What is the InChIKey of 3-hydroxy-3-(3-hydroxybut-1-enyl)-2,4,4-trimethylcyclohexan-1-one?
The InChIKey is QUPOEZUYFJNKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(14)5-8-13(16)10(2)11(15)6-7-12(13,3)4/h5,8-10,14,16H,6-7H2,1-4H3.
What are the key properties of 3-hydroxy-3-(3-hydroxybut-1-enyl)-2,4,4-trimethylcyclohexan-1-one?
3-hydroxy-3-(3-hydroxybut-1-enyl)-2,4,4-trimethylcyclohexan-1-one has a molecular weight of 226.32 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(3-hydroxybut-1-enyl)-2,4,4-trimethylcyclohexan-1-one is sourced from PubChem (CID 175225588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).