7-(2-ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid

C19H26O5 — CID 20981624

IUPAC7-(2-ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid
SMILESCCOC(=O)C1(C)CCC(=O)C(C)C1C=CC(C)=CC=CC(=O)O
InChIInChI=1S/C19H26O5/c1-5-24-18(23)19(4)12-11-16(20)14(3)15(19)10-9-13(2)7-6-8-17(21)22/h6-10,14-15H,5,11-12H2,1-4H3,(H,21,22)
InChIKeyDGONINSLAUUELM-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.31
Rot. Bonds6

About 7-(2-ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid

7-(2-ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid (PubChem CID 20981624) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 7-(2-ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name7-(2-ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid
PubChem CID20981624
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name7-(2-ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid
SMILESCCOC(=O)C1(C)CCC(=O)C(C)C1C=CC(C)=CC=CC(=O)O
InChIInChI=1S/C19H26O5/c1-5-24-18(23)19(4)12-11-16(20)14(3)15(19)10-9-13(2)7-6-8-17(21)22/h6-10,14-15H,5,11-12H2,1-4H3,(H,21,22)
InChIKeyDGONINSLAUUELM-UHFFFAOYSA-N
XLogP3.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(2-ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid 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

(E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethyl-cyclohexyl]-3-methyl-pent-2-enoic acid
CID 146001241
2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
Chapecoderin A
CID 10246301
(E)-5-[(4aR,5R,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 145966682
(1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione
CID 171343677
(E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid
CID 11360893
(4aS,5R,6S,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 15489002
(E)-5-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
CID 26432734
4-[3-oxo-3-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one
CID 163080773
5-Methyl-7-(2,6-dimethyl-6-ethoxycarbonyl-3-oxo-1-cyclohexyl)-2,4,6-heptatrienoic acid
CID 6438995
methyl (4aS,8aS)-4a-methyl-7-oxo-5,6,8,8a-tetrahydronaphthalene-1-carboxylate
CID 134889253
ethyl (E,6E)-6-[(2S)-2-(2-ethoxy-2-oxoethyl)-3,3-dimethyl-4-oxocyclohexylidene]-4,4-dimethyl-5-oxohex-2-enoate
CID 146168638

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid?
The IUPAC name of 7-(2-ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid (CID 20981624) is 7-(2-ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid.
What is the SMILES notation for 7-(2-ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid?
The canonical SMILES for 7-(2-ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid is CCOC(=O)C1(C)CCC(=O)C(C)C1C=CC(C)=CC=CC(=O)O.
What is the InChIKey of 7-(2-ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid?
The InChIKey is DGONINSLAUUELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-5-24-18(23)19(4)12-11-16(20)14(3)15(19)10-9-13(2)7-6-8-17(21)22/h6-10,14-15H,5,11-12H2,1-4H3,(H,21,22).
What are the key properties of 7-(2-ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid?
7-(2-ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid has a molecular weight of 334.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxycarbonyl-2,6-dimethyl-5-oxocyclohexyl)-5-methylhepta-2,4,6-trienoic acid is sourced from PubChem (CID 20981624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).