5-hydroxy-1,3-dimethyl-2-(3-oxobutyl)cyclohex-2-ene-1-carbaldehyde

C13H20O3 — CID 163081651

IUPAC5-hydroxy-1,3-dimethyl-2-(3-oxobutyl)cyclohex-2-ene-1-carbaldehyde
SMILESCC(=O)CCC1=C(C)CC(O)CC1(C)C=O
InChIInChI=1S/C13H20O3/c1-9-6-11(16)7-13(3,8-14)12(9)5-4-10(2)15/h8,11,16H,4-7H2,1-3H3
InChIKeyMNRULFGPFIQZKT-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.03
Rot. Bonds4

About 5-hydroxy-1,3-dimethyl-2-(3-oxobutyl)cyclohex-2-ene-1-carbaldehyde

5-hydroxy-1,3-dimethyl-2-(3-oxobutyl)cyclohex-2-ene-1-carbaldehyde (PubChem CID 163081651) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 5-hydroxy-1,3-dimethyl-2-(3-oxobutyl)cyclohex-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name5-hydroxy-1,3-dimethyl-2-(3-oxobutyl)cyclohex-2-ene-1-carbaldehyde
PubChem CID163081651
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name5-hydroxy-1,3-dimethyl-2-(3-oxobutyl)cyclohex-2-ene-1-carbaldehyde
SMILESCC(=O)CCC1=C(C)CC(O)CC1(C)C=O
InChIInChI=1S/C13H20O3/c1-9-6-11(16)7-13(3,8-14)12(9)5-4-10(2)15/h8,11,16H,4-7H2,1-3H3
InChIKeyMNRULFGPFIQZKT-UHFFFAOYSA-N
XLogP2.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxy-2,6,6-trimethylcyclohexa-1,4-dien-1-yl)butan-2-one
CID 122383022
4-[(4R)-2,6,6-trimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one
CID 162900876
(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 11298813
(3E,5E,7E,9E,11E,13E,15E,17E)-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
CID 163067520
1-methyl-3,5-dioxo-4-(2-oxopropyl)cyclohexane-1-carbaldehyde
CID 91091948
4-[(1R)-2,2-dimethylcyclopropyl]butan-2-one
CID 134971339
(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15720133
(2E,4E,6E,8Z)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 124934186
(5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene
CID 89188416
ethane;3,5,5-trimethyl-4-[(E)-prop-1-enyl]cyclohex-3-en-1-ol
CID 144746862
13-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
CID 72745545
(2Z,4E,6E,8E,10E,12E,14E,16E,18E,20E)-21-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,10,15,19-tetramethyl-2-(4-methylpent-3-enyl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenal
CID 87443474

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1,3-dimethyl-2-(3-oxobutyl)cyclohex-2-ene-1-carbaldehyde?
The IUPAC name of 5-hydroxy-1,3-dimethyl-2-(3-oxobutyl)cyclohex-2-ene-1-carbaldehyde (CID 163081651) is 5-hydroxy-1,3-dimethyl-2-(3-oxobutyl)cyclohex-2-ene-1-carbaldehyde.
What is the SMILES notation for 5-hydroxy-1,3-dimethyl-2-(3-oxobutyl)cyclohex-2-ene-1-carbaldehyde?
The canonical SMILES for 5-hydroxy-1,3-dimethyl-2-(3-oxobutyl)cyclohex-2-ene-1-carbaldehyde is CC(=O)CCC1=C(C)CC(O)CC1(C)C=O.
What is the InChIKey of 5-hydroxy-1,3-dimethyl-2-(3-oxobutyl)cyclohex-2-ene-1-carbaldehyde?
The InChIKey is MNRULFGPFIQZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-6-11(16)7-13(3,8-14)12(9)5-4-10(2)15/h8,11,16H,4-7H2,1-3H3.
What are the key properties of 5-hydroxy-1,3-dimethyl-2-(3-oxobutyl)cyclohex-2-ene-1-carbaldehyde?
5-hydroxy-1,3-dimethyl-2-(3-oxobutyl)cyclohex-2-ene-1-carbaldehyde has a molecular weight of 224.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1,3-dimethyl-2-(3-oxobutyl)cyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 163081651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).