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

C14H22O4 — CID 139838264

IUPAC3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid
SMILESCC1CC(C(=O)O)C2C(C(=O)O)CCCC2C1C
InChIInChI=1S/C14H22O4/c1-7-6-11(14(17)18)12-9(8(7)2)4-3-5-10(12)13(15)16/h7-12H,3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWBQPNAKMDHDVHZ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.48
Rot. Bonds2

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

3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid (PubChem CID 139838264) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid
PubChem CID139838264
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid
SMILESCC1CC(C(=O)O)C2C(C(=O)O)CCCC2C1C
InChIInChI=1S/C14H22O4/c1-7-6-11(14(17)18)12-9(8(7)2)4-3-5-10(12)13(15)16/h7-12H,3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWBQPNAKMDHDVHZ-UHFFFAOYSA-N
XLogP2.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1R,2S,3S,4S)-2,3,4-trimethylcyclopentane-1-carboxylic acid
CID 44722597
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid
CID 15748739
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
CID 18691683
cis-(1R,4S)-2,5-dimethylcyclohexane-1,4-dicarboxylic acid
CID 22841267
(1S,2S,4R,5R)-4,5-dimethylcyclohexane-1,2-dicarboxylic acid
CID 124821426
(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969
(1R,2R,6S)-bicyclo[4.1.0]heptane-2-carboxylic acid
CID 14143356
(2S,3S,3aS,4R,7aR)-2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-carboxylic acid
CID 129413241
2,4,4,6-tetramethylcyclononane-1-carboxylic acid
CID 123147000
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylic acid;rhodium
CID 173461760

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid?
The IUPAC name of 3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid (CID 139838264) is 3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid.
What is the SMILES notation for 3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid?
The canonical SMILES for 3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid is CC1CC(C(=O)O)C2C(C(=O)O)CCCC2C1C.
What is the InChIKey of 3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid?
The InChIKey is WBQPNAKMDHDVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-7-6-11(14(17)18)12-9(8(7)2)4-3-5-10(12)13(15)16/h7-12H,3-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid?
3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-dicarboxylic acid is sourced from PubChem (CID 139838264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).