3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid

C16H26O4 — CID 139838289

IUPAC3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid
SMILESCCC1C(C(=O)O)CC2CC(C(=O)O)CCC2C1CC
InChIInChI=1S/C16H26O4/c1-3-11-12(4-2)14(16(19)20)8-10-7-9(15(17)18)5-6-13(10)11/h9-14H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVMLRKKPUSJOLPG-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.26
Rot. Bonds4

About 3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid

3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid (PubChem CID 139838289) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid.

Molecular Properties

Compound Name3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid
PubChem CID139838289
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid
SMILESCCC1C(C(=O)O)CC2CC(C(=O)O)CCC2C1CC
InChIInChI=1S/C16H26O4/c1-3-11-12(4-2)14(16(19)20)8-10-7-9(15(17)18)5-6-13(10)11/h9-14H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVMLRKKPUSJOLPG-UHFFFAOYSA-N
XLogP3.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid with MolForge

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Related Compounds

3,4-dibutyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
CID 68561223
3-methyl-4-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
CID 68564048
4-butyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
CID 68564506
3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
CID 68564317
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
bicyclo[4.1.0]heptane-3-carboxylic acid
CID 13203182
6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
CID 163840432
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
2-ethyl-1-propan-2-ylpiperidine-4-carboxylic acid
CID 54268210
4-ethylcyclohexane-1-carboxylic acid;hydrochloride
CID 67721587
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid
CID 175499528

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid?
The IUPAC name of 3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid (CID 139838289) is 3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid.
What is the SMILES notation for 3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid?
The canonical SMILES for 3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid is CCC1C(C(=O)O)CC2CC(C(=O)O)CCC2C1CC.
What is the InChIKey of 3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid?
The InChIKey is VMLRKKPUSJOLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-11-12(4-2)14(16(19)20)8-10-7-9(15(17)18)5-6-13(10)11/h9-14H,3-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid?
3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid is sourced from PubChem (CID 139838289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).