1,2-diethylcyclohexane-1,4-dicarboxylic acid

C12H20O4 — CID 67649283

IUPAC1,2-diethylcyclohexane-1,4-dicarboxylic acid
SMILESCCC1CC(C(=O)O)CCC1(CC)C(=O)O
InChIInChI=1S/C12H20O4/c1-3-9-7-8(10(13)14)5-6-12(9,4-2)11(15)16/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyKKGKRUKATVHJBX-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.38
Rot. Bonds4

About 1,2-diethylcyclohexane-1,4-dicarboxylic acid

1,2-diethylcyclohexane-1,4-dicarboxylic acid (PubChem CID 67649283) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1,2-diethylcyclohexane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1,2-diethylcyclohexane-1,4-dicarboxylic acid
PubChem CID67649283
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1,2-diethylcyclohexane-1,4-dicarboxylic acid
SMILESCCC1CC(C(=O)O)CCC1(CC)C(=O)O
InChIInChI=1S/C12H20O4/c1-3-9-7-8(10(13)14)5-6-12(9,4-2)11(15)16/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyKKGKRUKATVHJBX-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-2-(9-methyldecyl)cyclohexane-1,4-dicarboxylic acid
CID 150791620
1,2-bis(5-cyclopropylpentyl)cyclohexane-1,4-dicarboxylic acid
CID 88835065
2-(8-methylnonyl)-1-(7-methyloctyl)cyclohexane-1,4-dicarboxylic acid
CID 151329555
1-(1-ethyl-2-methylcyclobutyl)ethanone
CID 59190029
1,2-diaminocyclohexane-1,4-dicarboxylic acid
CID 54492564
(1S)-1-ethyl-2-fluorocyclopropane-1-carboxylic acid
CID 155897633
cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid
CID 123838414
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
1-amino-4-[methyl(propyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 115151379
(1,2-diethylcyclopentanecarbonyl)phosphonic acid
CID 57348632
4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106498315
cis-(1S,3S)-1-(dimethylamino)cyclopentane-1,3-dicarboxylic acid
CID 71579136

Frequently Asked Questions

What is the IUPAC name of 1,2-diethylcyclohexane-1,4-dicarboxylic acid?
The IUPAC name of 1,2-diethylcyclohexane-1,4-dicarboxylic acid (CID 67649283) is 1,2-diethylcyclohexane-1,4-dicarboxylic acid.
What is the SMILES notation for 1,2-diethylcyclohexane-1,4-dicarboxylic acid?
The canonical SMILES for 1,2-diethylcyclohexane-1,4-dicarboxylic acid is CCC1CC(C(=O)O)CCC1(CC)C(=O)O.
What is the InChIKey of 1,2-diethylcyclohexane-1,4-dicarboxylic acid?
The InChIKey is KKGKRUKATVHJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-9-7-8(10(13)14)5-6-12(9,4-2)11(15)16/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 1,2-diethylcyclohexane-1,4-dicarboxylic acid?
1,2-diethylcyclohexane-1,4-dicarboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethylcyclohexane-1,4-dicarboxylic acid is sourced from PubChem (CID 67649283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).