5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal

C14H18O3 — CID 57047076

IUPAC5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal
SMILESCC(C=CC1=C(C)C(=O)C(O)C1(C)C)=CC=O
InChIInChI=1S/C14H18O3/c1-9(7-8-15)5-6-11-10(2)12(16)13(17)14(11,3)4/h5-8,13,17H,1-4H3
InChIKeyLNGSTWKDJTUPDF-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.97
Rot. Bonds3

About 5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal

5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal (PubChem CID 57047076) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal.

Molecular Properties

Compound Name5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal
PubChem CID57047076
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal
SMILESCC(C=CC1=C(C)C(=O)C(O)C1(C)C)=CC=O
InChIInChI=1S/C14H18O3/c1-9(7-8-15)5-6-11-10(2)12(16)13(17)14(11,3)4/h5-8,13,17H,1-4H3
InChIKeyLNGSTWKDJTUPDF-UHFFFAOYSA-N
XLogP1.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.97
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': 'polyene', 'substructure': 'N/A'}

Analyze 5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4,5-tetramethylcyclohex-2-en-1-one
CID 58913858
23-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-4,8,12,17,21-pentamethyltricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal
CID 162952110
(5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 163036396
(5R,6S)-5,6-dihydroxy-2,4,4-trimethyl-3-[(1E,3E,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 163036395
6-hydroxy-3-[(1E,7E,9E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 173468396
6-hydroxy-3-[(1E,3E,5E,7E,9E,11Z,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 6437645
(6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,16,20-tetramethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 11028686
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
CID 6029647
(2Z,4E,6E,8E)-9-[(3S)-3-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 177476454
(2Z,4E)-5-(4-hydroxy-2,6-dimethyl-3-oxocyclohexen-1-yl)-3-methylpenta-2,4-dienal
CID 143210948
(2E,4E,6E,8Z)-9-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 124934186
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal?
The IUPAC name of 5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal (CID 57047076) is 5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal.
What is the SMILES notation for 5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal?
The canonical SMILES for 5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal is CC(C=CC1=C(C)C(=O)C(O)C1(C)C)=CC=O.
What is the InChIKey of 5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal?
The InChIKey is LNGSTWKDJTUPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-9(7-8-15)5-6-11-10(2)12(16)13(17)14(11,3)4/h5-8,13,17H,1-4H3.
What are the key properties of 5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal?
5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal has a molecular weight of 234.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-2,5,5-trimethyl-3-oxocyclopenten-1-yl)-3-methylpenta-2,4-dienal is sourced from PubChem (CID 57047076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).