6-butyl-1-ethyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C15H22O4 — CID 150247516

IUPAC6-butyl-1-ethyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCC1=CC(C)=C(C(=O)O)CC1(CC)C(=O)O
InChIInChI=1S/C15H22O4/c1-4-6-7-11-8-10(3)12(13(16)17)9-15(11,5-2)14(18)19/h8H,4-7,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFYVHREDOGREPKQ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.39
Rot. Bonds6

About 6-butyl-1-ethyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

6-butyl-1-ethyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150247516) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 6-butyl-1-ethyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name6-butyl-1-ethyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150247516
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name6-butyl-1-ethyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCCC1=CC(C)=C(C(=O)O)CC1(CC)C(=O)O
InChIInChI=1S/C15H22O4/c1-4-6-7-11-8-10(3)12(13(16)17)9-15(11,5-2)14(18)19/h8H,4-7,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFYVHREDOGREPKQ-UHFFFAOYSA-N
XLogP3.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-1-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151867888
1-ethyl-4-(ethylamino)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150682137
1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150777608
1-butyl-5-tert-butyl-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174601935
5-ethyl-4,7-dioxo-1,3,2-dioxazepane-5-carboxylic acid
CID 129079655
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
4-butyl-3,3-dimethylthiophen-2-one;cyclohexane
CID 174422542
4,5-dibutylphthalic acid
CID 57316661
tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
5-hydroxy-5-methyl-4-octylfuran-2-one
CID 15233113
ethyl 3-butyl-1-chloro-4-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 24973433
lithium;hydride;2,4,5-tributylbenzoic acid
CID 173424701

Frequently Asked Questions

What is the IUPAC name of 6-butyl-1-ethyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 6-butyl-1-ethyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150247516) is 6-butyl-1-ethyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 6-butyl-1-ethyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 6-butyl-1-ethyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CCCCC1=CC(C)=C(C(=O)O)CC1(CC)C(=O)O.
What is the InChIKey of 6-butyl-1-ethyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is FYVHREDOGREPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-6-7-11-8-10(3)12(13(16)17)9-15(11,5-2)14(18)19/h8H,4-7,9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 6-butyl-1-ethyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
6-butyl-1-ethyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1-ethyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150247516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).