6-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid

C13H18O4 — CID 163192424

IUPAC6-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCOC(=O)C1C=CC=CC1(C)C(=O)O
InChIInChI=1S/C13H18O4/c1-3-4-9-17-11(14)10-7-5-6-8-13(10,2)12(15)16/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyUWHBGOHMWYMHME-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.16
Rot. Bonds5

About 6-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid

6-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 163192424) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 6-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID163192424
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name6-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCOC(=O)C1C=CC=CC1(C)C(=O)O
InChIInChI=1S/C13H18O4/c1-3-4-9-17-11(14)10-7-5-6-8-13(10,2)12(15)16/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)
InChIKeyUWHBGOHMWYMHME-UHFFFAOYSA-N
XLogP2.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dihydrophthalic acid
CID 89904
1,2-Dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 18778936
Diethyl cyclohexa-3,5-diene-1,2-dicarboxylate
CID 235169
1.4-Dimethylphthalsaure
CID 22496637
Tetrapropenylbernsteinsaure-mono-isopropylester
CID 54468831
2-Methylphthalic acid
CID 68489298
(E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid
CID 163049649
3-Methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid
CID 54359825
2-Fluoro-6,6-bis(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 90391324
3-Fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 175899418
1-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexa-2,5-diene-1-carboxylic acid
CID 14087202
diethyl 2-methyl-3-[(E)-prop-1-enyl]butanedioate
CID 14241582

Frequently Asked Questions

What is the IUPAC name of 6-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 163192424) is 6-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid is CCCCOC(=O)C1C=CC=CC1(C)C(=O)O.
What is the InChIKey of 6-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is UWHBGOHMWYMHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-4-9-17-11(14)10-7-5-6-8-13(10,2)12(15)16/h5-8,10H,3-4,9H2,1-2H3,(H,15,16).
What are the key properties of 6-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 163192424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).