3,3-dibutylcyclohexene-1,2-dicarboxylic acid

C16H26O4 — CID 168756725

IUPAC3,3-dibutylcyclohexene-1,2-dicarboxylic acid
SMILESCCCCC1(CCCC)CCCC(C(=O)O)=C1C(=O)O
InChIInChI=1S/C16H26O4/c1-3-5-9-16(10-6-4-2)11-7-8-12(14(17)18)13(16)15(19)20/h3-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWUURFOYZFPFEER-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.00
Rot. Bonds8

About 3,3-dibutylcyclohexene-1,2-dicarboxylic acid

3,3-dibutylcyclohexene-1,2-dicarboxylic acid (PubChem CID 168756725) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3,3-dibutylcyclohexene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,3-dibutylcyclohexene-1,2-dicarboxylic acid
PubChem CID168756725
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name3,3-dibutylcyclohexene-1,2-dicarboxylic acid
SMILESCCCCC1(CCCC)CCCC(C(=O)O)=C1C(=O)O
InChIInChI=1S/C16H26O4/c1-3-5-9-16(10-6-4-2)11-7-8-12(14(17)18)13(16)15(19)20/h3-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWUURFOYZFPFEER-UHFFFAOYSA-N
XLogP4.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-butyl-2-(hydroxymethyl)cyclobutan-1-one
CID 15156308
3,3-di(propan-2-yl)cyclohexene-1,2-dicarboxylic acid
CID 175560563
1-butylcyclohexan-1-ol;prop-2-enoic acid
CID 146449698
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-octylcyclononane-1-carboxylic acid
CID 71245674
3-butylcyclohex-2-ene-1,1-dicarboxylic acid
CID 152526490
1-butyl-3-ethoxycyclohex-2-en-1-ol
CID 101150248
ethyl 1-butylcyclohexane-1-carboxylate
CID 22016316
1-butyl-2-ethoxycycloundecane-1-carboxylic acid
CID 58781609
cyclohexene-1,2-dicarboxylic acid
CID 6958
1-butylcyclohexane-1-carboxamide
CID 57018178
1-propylcyclooctane-1-carboxylic acid
CID 80611944

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutylcyclohexene-1,2-dicarboxylic acid?
The IUPAC name of 3,3-dibutylcyclohexene-1,2-dicarboxylic acid (CID 168756725) is 3,3-dibutylcyclohexene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,3-dibutylcyclohexene-1,2-dicarboxylic acid?
The canonical SMILES for 3,3-dibutylcyclohexene-1,2-dicarboxylic acid is CCCCC1(CCCC)CCCC(C(=O)O)=C1C(=O)O.
What is the InChIKey of 3,3-dibutylcyclohexene-1,2-dicarboxylic acid?
The InChIKey is WUURFOYZFPFEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-5-9-16(10-6-4-2)11-7-8-12(14(17)18)13(16)15(19)20/h3-11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3,3-dibutylcyclohexene-1,2-dicarboxylic acid?
3,3-dibutylcyclohexene-1,2-dicarboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutylcyclohexene-1,2-dicarboxylic acid is sourced from PubChem (CID 168756725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).