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

C17H28O4 — CID 68564506

IUPAC4-butyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
SMILESCCCCC1C(C)C(C(=O)O)CC2CCC(C(=O)O)CC21
InChIInChI=1S/C17H28O4/c1-3-4-5-13-10(2)14(17(20)21)8-11-6-7-12(16(18)19)9-15(11)13/h10-15H,3-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWFOWXZWORCMFTR-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.65
Rot. Bonds5

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

4-butyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid (PubChem CID 68564506) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-butyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid.

Molecular Properties

Compound Name4-butyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
PubChem CID68564506
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name4-butyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
SMILESCCCCC1C(C)C(C(=O)O)CC2CCC(C(=O)O)CC21
InChIInChI=1S/C17H28O4/c1-3-4-5-13-10(2)14(17(20)21)8-11-6-7-12(16(18)19)9-15(11)13/h10-15H,3-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWFOWXZWORCMFTR-UHFFFAOYSA-N
XLogP3.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

3-methyl-4-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
CID 68564048
3,4-dibutyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
CID 68561223
3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
CID 68564317
3,4-diethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,7-dicarboxylic acid
CID 139838289
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
8-[1-(7-carboxyheptyl)-6,7-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]octanoic acid
CID 20626771
4-butylcyclohexane-1,2-dicarboxylic acid
CID 23284163
4-butyl-5-[4-(3-methyl-2-bicyclo[2.2.1]heptanyl)butyl]tetracyclo[6.2.1.13,6.02,7]dodecane
CID 169052626
2-butyl-3,4-dimethylbicyclo[3.1.0]hexane
CID 123902108
3-(hexanoylamino)cyclopentane-1-carboxylic acid
CID 66030150
cis-(1R,3S)-3-(hexanoylamino)cyclopentane-1-carboxylic acid
CID 106320393
disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride
CID 175118438

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid?
The IUPAC name of 4-butyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid (CID 68564506) is 4-butyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid.
What is the SMILES notation for 4-butyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid?
The canonical SMILES for 4-butyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid is CCCCC1C(C)C(C(=O)O)CC2CCC(C(=O)O)CC21.
What is the InChIKey of 4-butyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid?
The InChIKey is WFOWXZWORCMFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-3-4-5-13-10(2)14(17(20)21)8-11-6-7-12(16(18)19)9-15(11)13/h10-15H,3-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-butyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid?
4-butyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid is sourced from PubChem (CID 68564506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).