1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C17H26O4 — CID 174601935

IUPAC1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCC1(C(=O)O)CC(C(=O)O)=CC(C(C)(C)C)=C1C
InChIInChI=1S/C17H26O4/c1-6-7-8-17(15(20)21)10-12(14(18)19)9-13(11(17)2)16(3,4)5/h9H,6-8,10H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyYOEQSIWENXTEFR-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.02
Rot. Bonds5

About 1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174601935) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174601935
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCC1(C(=O)O)CC(C(=O)O)=CC(C(C)(C)C)=C1C
InChIInChI=1S/C17H26O4/c1-6-7-8-17(15(20)21)10-12(14(18)19)9-13(11(17)2)16(3,4)5/h9H,6-8,10H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyYOEQSIWENXTEFR-UHFFFAOYSA-N
XLogP4.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174601935) is 1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CCCCC1(C(=O)O)CC(C(=O)O)=CC(C(C)(C)C)=C1C.
What is the InChIKey of 1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is YOEQSIWENXTEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-6-7-8-17(15(20)21)10-12(14(18)19)9-13(11(17)2)16(3,4)5/h9H,6-8,10H2,1-5H3,(H,18,19)(H,20,21).
What are the key properties of 1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174601935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).