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

C20H34O4 — CID 68561223

IUPAC3,4-dibutyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
SMILESCCCCC1C(C(=O)O)CC2CCC(C(=O)O)CC2C1CCCC
InChIInChI=1S/C20H34O4/c1-3-5-7-15-16(8-6-4-2)18(20(23)24)11-13-9-10-14(19(21)22)12-17(13)15/h13-18H,3-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyCRGHKOUJFGSKLF-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.82
Rot. Bonds8

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

3,4-dibutyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid (PubChem CID 68561223) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 3,4-dibutyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid.

Molecular Properties

Compound Name3,4-dibutyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
PubChem CID68561223
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name3,4-dibutyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
SMILESCCCCC1C(C(=O)O)CC2CCC(C(=O)O)CC2C1CCCC
InChIInChI=1S/C20H34O4/c1-3-5-7-15-16(8-6-4-2)18(20(23)24)11-13-9-10-14(19(21)22)12-17(13)15/h13-18H,3-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyCRGHKOUJFGSKLF-UHFFFAOYSA-N
XLogP4.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

4-butyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
CID 68564506
3-methyl-4-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
CID 68564048
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
3-amino-2-propylcyclobutane-1-carboxylic acid
CID 123989356
disodium;4-butylcyclohexane-1,2-dicarboxylic acid;hydride
CID 175118438
2-[5-[(2R,3R)-3-octyl-5-oxabicyclo[2.1.1]hexan-2-yl]pentyl]cyclopropane-1-carboxylic acid
CID 22816193
2-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylic acid
CID 53424399

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid?
The IUPAC name of 3,4-dibutyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid (CID 68561223) is 3,4-dibutyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid.
What is the SMILES notation for 3,4-dibutyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid?
The canonical SMILES for 3,4-dibutyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid is CCCCC1C(C(=O)O)CC2CCC(C(=O)O)CC2C1CCCC.
What is the InChIKey of 3,4-dibutyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid?
The InChIKey is CRGHKOUJFGSKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-3-5-7-15-16(8-6-4-2)18(20(23)24)11-13-9-10-14(19(21)22)12-17(13)15/h13-18H,3-12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3,4-dibutyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid?
3,4-dibutyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid has a molecular weight of 338.49 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid is sourced from PubChem (CID 68561223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).