3,5-dimethoxy-1,4-bis(4-methylpent-3-enyl)cyclohexa-2,5-diene-1-carboxylic acid

C21H32O4 — CID 101387933

IUPAC3,5-dimethoxy-1,4-bis(4-methylpent-3-enyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCOC1=CC(CCC=C(C)C)(C(=O)O)C=C(OC)C1CCC=C(C)C
InChIInChI=1S/C21H32O4/c1-15(2)9-7-11-17-18(24-5)13-21(20(22)23,14-19(17)25-6)12-8-10-16(3)4/h9-10,13-14,17H,7-8,11-12H2,1-6H3,(H,22,23)
InChIKeyOPUZIUPOGCNINE-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.24
Rot. Bonds9

About 3,5-dimethoxy-1,4-bis(4-methylpent-3-enyl)cyclohexa-2,5-diene-1-carboxylic acid

3,5-dimethoxy-1,4-bis(4-methylpent-3-enyl)cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 101387933) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 3,5-dimethoxy-1,4-bis(4-methylpent-3-enyl)cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethoxy-1,4-bis(4-methylpent-3-enyl)cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID101387933
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name3,5-dimethoxy-1,4-bis(4-methylpent-3-enyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESCOC1=CC(CCC=C(C)C)(C(=O)O)C=C(OC)C1CCC=C(C)C
InChIInChI=1S/C21H32O4/c1-15(2)9-7-11-17-18(24-5)13-21(20(22)23,14-19(17)25-6)12-8-10-16(3)4/h9-10,13-14,17H,7-8,11-12H2,1-6H3,(H,22,23)
InChIKeyOPUZIUPOGCNINE-UHFFFAOYSA-N
XLogP5.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2R)-2-hydroxy-1-(4-methylpent-3-enyl)cyclohexyl]ethanone
CID 102050999
(2E)-3,7-dimethylocta-2,6-dien-1-ol;4-methoxybenzoic acid
CID 174832774
1-(4-methoxyphenyl)-5-methylhex-4-en-1-one
CID 11160278
5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-enyl)cyclopent-2-ene-1-carboxylic acid
CID 75090490
(E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 101269518
1,1-dimethoxy-8-methylnon-7-en-4-one
CID 13308241
methyl 5-methylhex-4-enoate
CID 10909672
formaldehyde;3-(4-methylpent-3-enyl)cyclohexene
CID 175285342
dimethyl 1,4-bis(1,4-dimethoxy-1,4-dioxobut-2-en-2-yl)-4-(4,8-dimethylnona-3,7-dienyl)cyclohexa-2,5-diene-1,2-dicarboxylate
CID 71271906
dimethyl 1,4-bis[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]-4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexa-2,5-diene-1,2-dicarboxylate
CID 138677177
[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
CID 12624048
[(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)-2-bicyclo[4.1.0]hept-2-enyl] acetate
CID 11737109

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-1,4-bis(4-methylpent-3-enyl)cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 3,5-dimethoxy-1,4-bis(4-methylpent-3-enyl)cyclohexa-2,5-diene-1-carboxylic acid (CID 101387933) is 3,5-dimethoxy-1,4-bis(4-methylpent-3-enyl)cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 3,5-dimethoxy-1,4-bis(4-methylpent-3-enyl)cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 3,5-dimethoxy-1,4-bis(4-methylpent-3-enyl)cyclohexa-2,5-diene-1-carboxylic acid is COC1=CC(CCC=C(C)C)(C(=O)O)C=C(OC)C1CCC=C(C)C.
What is the InChIKey of 3,5-dimethoxy-1,4-bis(4-methylpent-3-enyl)cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is OPUZIUPOGCNINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-15(2)9-7-11-17-18(24-5)13-21(20(22)23,14-19(17)25-6)12-8-10-16(3)4/h9-10,13-14,17H,7-8,11-12H2,1-6H3,(H,22,23).
What are the key properties of 3,5-dimethoxy-1,4-bis(4-methylpent-3-enyl)cyclohexa-2,5-diene-1-carboxylic acid?
3,5-dimethoxy-1,4-bis(4-methylpent-3-enyl)cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 348.48 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-1,4-bis(4-methylpent-3-enyl)cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 101387933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).