4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one

C20H34O3 — CID 73193179

IUPAC4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one
SMILESC=CC(C)(O)CCC(=O)C1(C)CCCC(C)(C)C1CCC(C)=O
InChIInChI=1S/C20H34O3/c1-7-19(5,23)14-11-17(22)20(6)13-8-12-18(3,4)16(20)10-9-15(2)21/h7,16,23H,1,8-14H2,2-6H3
InChIKeyMIBOQXYKXXXWCG-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.47
Rot. Bonds8

About 4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one

4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one (PubChem CID 73193179) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one
PubChem CID73193179
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one
SMILESC=CC(C)(O)CCC(=O)C1(C)CCCC(C)(C)C1CCC(C)=O
InChIInChI=1S/C20H34O3/c1-7-19(5,23)14-11-17(22)20(6)13-8-12-18(3,4)16(20)10-9-15(2)21/h7,16,23H,1,8-14H2,2-6H3
InChIKeyMIBOQXYKXXXWCG-UHFFFAOYSA-N
XLogP4.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate
CID 11139240
4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one
CID 10246301
(1S,4R,4aS,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4a,8,8-trimethylspiro[2,4,5,6,7,8a-hexahydro-1H-naphthalene-3,2'-oxirane]-1-ol
CID 58725484
(3S)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 154497742
(1S,2S,4aS,8aS)-1-[(2S)-2-hydroxy-2-methylbut-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 40557053
[4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
CID 163002492
(3S)-5-[(1R,2S,4aR,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 91753171
(1S,4aR,7R)-7-hydroxy-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 71539391
cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate
CID 10945512
4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
CID 20598214
[(2S,4aS,7R,8R,8aS)-7-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 14705358
5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one?
The IUPAC name of 4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one (CID 73193179) is 4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one.
What is the SMILES notation for 4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one?
The canonical SMILES for 4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one is C=CC(C)(O)CCC(=O)C1(C)CCCC(C)(C)C1CCC(C)=O.
What is the InChIKey of 4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one?
The InChIKey is MIBOQXYKXXXWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-7-19(5,23)14-11-17(22)20(6)13-8-12-18(3,4)16(20)10-9-15(2)21/h7,16,23H,1,8-14H2,2-6H3.
What are the key properties of 4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one?
4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one has a molecular weight of 322.49 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one is sourced from PubChem (CID 73193179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).