5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal

C15H20O3 — CID 54564617

IUPAC5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal
SMILESCC(C#CC1(O)C(C)CC(=O)CC1(C)C)=CC=O
InChIInChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,8,12,18H,9-10H2,1-4H3
InChIKeyZSXZODRPSLPNPO-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.89
Rot. Bonds1

About 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal

5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal (PubChem CID 54564617) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal.

Molecular Properties

Compound Name5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal
PubChem CID54564617
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal
SMILESCC(C#CC1(O)C(C)CC(=O)CC1(C)C)=CC=O
InChIInChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,8,12,18H,9-10H2,1-4H3
InChIKeyZSXZODRPSLPNPO-UHFFFAOYSA-N
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(4S,5R)-4-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,5-trimethylcyclohexan-1-one
CID 6442073
(Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal
CID 23255984
cis-(4S,5R)-4-hydroxy-4-(3-hydroxybut-1-enyl)-3,3,5-trimethylcyclohexan-1-one
CID 91486610
17-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid
CID 162874704
(1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol
CID 14631277
(1S,4R,6R)-1-[(Z)-5-ethylsulfanyl-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol
CID 87525134
[5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate
CID 54015373
(2E,6E)-9-[(1S,2R)-1,2-dimethyl-4,6-dioxocyclohexyl]-3,7-dimethylnona-2,6-dienal
CID 11392548
(8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol
CID 14702779
(8S,9R)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol
CID 14702781
(E)-3-methyl-5-(2,5,5-trimethyl-3-oxo-4-pentoxycyclopenten-1-yl)pent-2-en-4-ynal
CID 88788499
(E)-5-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3-methylpent-2-en-4-ynal
CID 118889064

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal?
The IUPAC name of 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal (CID 54564617) is 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal.
What is the SMILES notation for 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal?
The canonical SMILES for 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal is CC(C#CC1(O)C(C)CC(=O)CC1(C)C)=CC=O.
What is the InChIKey of 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal?
The InChIKey is ZSXZODRPSLPNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,8,12,18H,9-10H2,1-4H3.
What are the key properties of 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal?
5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal has a molecular weight of 248.32 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)-3-methylpent-2-en-4-ynal is sourced from PubChem (CID 54564617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).