4,5-diethylcyclohexene-1,2-dicarboxylic acid

C12H18O4 — CID 67933434

IUPAC4,5-diethylcyclohexene-1,2-dicarboxylic acid
SMILESCCC1CC(C(=O)O)=C(C(=O)O)CC1CC
InChIInChI=1S/C12H18O4/c1-3-7-5-9(11(13)14)10(12(15)16)6-8(7)4-2/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyDXFCLNHWCGKFLL-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.30
Rot. Bonds4

About 4,5-diethylcyclohexene-1,2-dicarboxylic acid

4,5-diethylcyclohexene-1,2-dicarboxylic acid (PubChem CID 67933434) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4,5-diethylcyclohexene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4,5-diethylcyclohexene-1,2-dicarboxylic acid
PubChem CID67933434
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4,5-diethylcyclohexene-1,2-dicarboxylic acid
SMILESCCC1CC(C(=O)O)=C(C(=O)O)CC1CC
InChIInChI=1S/C12H18O4/c1-3-7-5-9(11(13)14)10(12(15)16)6-8(7)4-2/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyDXFCLNHWCGKFLL-UHFFFAOYSA-N
XLogP2.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-ethylcyclohexene-1-carboxylic acid
CID 43154596
carbonic acid;1,2-diethylcyclohexane
CID 70579518
4-acetyl-5-ethylcyclohexene-1-carboxylic acid
CID 170391477
cis-(3R,4S)-3-ethyl-4-(2-hydroxyethyl)cyclopentan-1-one;ethane
CID 143550187
4-hydroxycyclohexene-1,2-dicarboxylic acid
CID 21297077
2-[(3S,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]acetic acid
CID 46886675
3-hexyl-2-methylcyclobutene-1-carboxylic acid
CID 22131475
(E)-3-(2-ethylcyclooctyl)-2-methylprop-2-enoic acid
CID 140579937
cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid
CID 54208574
carbonic acid;cyclohexane;propane
CID 175056735
(2S)-2-ethylcyclopentane-1-carboxylic acid
CID 59114270
5-ethyl-1-methylazepane-4-carboxylic acid
CID 84769802

Frequently Asked Questions

What is the IUPAC name of 4,5-diethylcyclohexene-1,2-dicarboxylic acid?
The IUPAC name of 4,5-diethylcyclohexene-1,2-dicarboxylic acid (CID 67933434) is 4,5-diethylcyclohexene-1,2-dicarboxylic acid.
What is the SMILES notation for 4,5-diethylcyclohexene-1,2-dicarboxylic acid?
The canonical SMILES for 4,5-diethylcyclohexene-1,2-dicarboxylic acid is CCC1CC(C(=O)O)=C(C(=O)O)CC1CC.
What is the InChIKey of 4,5-diethylcyclohexene-1,2-dicarboxylic acid?
The InChIKey is DXFCLNHWCGKFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-7-5-9(11(13)14)10(12(15)16)6-8(7)4-2/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4,5-diethylcyclohexene-1,2-dicarboxylic acid?
4,5-diethylcyclohexene-1,2-dicarboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethylcyclohexene-1,2-dicarboxylic acid is sourced from PubChem (CID 67933434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).