2-butyl-4-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C14H20O5 — CID 174497239

IUPAC2-butyl-4-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCC1C(C(=O)O)=C(OC)C=CC1(C)C(=O)O
InChIInChI=1S/C14H20O5/c1-4-5-6-9-11(12(15)16)10(19-3)7-8-14(9,2)13(17)18/h7-9H,4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeySDABWVJQXXQPMV-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.44
Rot. Bonds6

About 2-butyl-4-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-butyl-4-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174497239) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-butyl-4-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-butyl-4-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174497239
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name2-butyl-4-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCC1C(C(=O)O)=C(OC)C=CC1(C)C(=O)O
InChIInChI=1S/C14H20O5/c1-4-5-6-9-11(12(15)16)10(19-3)7-8-14(9,2)13(17)18/h7-9H,4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeySDABWVJQXXQPMV-UHFFFAOYSA-N
XLogP2.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-butyl-4-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174497239) is 2-butyl-4-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-butyl-4-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-butyl-4-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CCCCC1C(C(=O)O)=C(OC)C=CC1(C)C(=O)O.
What is the InChIKey of 2-butyl-4-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is SDABWVJQXXQPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-4-5-6-9-11(12(15)16)10(19-3)7-8-14(9,2)13(17)18/h7-9H,4-6H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-butyl-4-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-butyl-4-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174497239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).