5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid

C18H24O4 — CID 145222524

IUPAC5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid
SMILESCC(=O)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C(=O)O
InChIInChI=1S/C18H24O4/c1-12(6-5-7-14(3)19)8-9-16-13(2)10-15(20)11-18(16,4)17(21)22/h5-9,15,20H,10-11H2,1-4H3,(H,21,22)/b7-5+,9-8+,12-6+
InChIKeyZCSRJKJRMUZONE-WHNYXICFSA-N
MW304.39 g/mol
LogP3.20
Rot. Bonds5

About 5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid

5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid (PubChem CID 145222524) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid
PubChem CID145222524
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid
SMILESCC(=O)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C(=O)O
InChIInChI=1S/C18H24O4/c1-12(6-5-7-14(3)19)8-9-16-13(2)10-15(20)11-18(16,4)17(21)22/h5-9,15,20H,10-11H2,1-4H3,(H,21,22)/b7-5+,9-8+,12-6+
InChIKeyZCSRJKJRMUZONE-WHNYXICFSA-N
XLogP3.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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CID 131752090
(8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione
CID 20056896
Acremeremophilane A
CID 132520160
Trisporic acid
CID 6450220
Scabronine F
CID 9973912
[(1S,3R)-3-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaenoyl]-3,4,4-trimethylcyclopentyl] tetradecanoate
CID 10259719
25-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-6,6,10,14,19,23-hexamethyl-8,10,12,14,16,18,20,22,24-pentacosanonaene-2,7-dione
CID 73657492
methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 162905899
[(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-2-hydroxy-6,6,10,14,19,23,27,27-octamethyl-7,26,31-trioxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
CID 162966750
(8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione
CID 163100564
6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 87458834
methyl trisporate E
CID 6439886

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid (CID 145222524) is 5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid is CC(=O)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C(=O)O.
What is the InChIKey of 5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid?
The InChIKey is ZCSRJKJRMUZONE-WHNYXICFSA-N. The full InChI is InChI=1S/C18H24O4/c1-12(6-5-7-14(3)19)8-9-16-13(2)10-15(20)11-18(16,4)17(21)22/h5-9,15,20H,10-11H2,1-4H3,(H,21,22)/b7-5+,9-8+,12-6+.
What are the key properties of 5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid?
5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1,3-dimethyl-2-[(1E,3E,5E)-3-methyl-7-oxoocta-1,3,5-trienyl]cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 145222524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).