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

C16H26O4 — CID 68564048

IUPAC3-methyl-4-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
SMILESCCCC1C(C)C(C(=O)O)CC2CCC(C(=O)O)CC21
InChIInChI=1S/C16H26O4/c1-3-4-12-9(2)13(16(19)20)7-10-5-6-11(15(17)18)8-14(10)12/h9-14H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRPTVIOGQWIIWKA-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.26
Rot. Bonds4

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

3-methyl-4-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid (PubChem CID 68564048) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-methyl-4-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-4-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
PubChem CID68564048
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name3-methyl-4-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
SMILESCCCC1C(C)C(C(=O)O)CC2CCC(C(=O)O)CC21
InChIInChI=1S/C16H26O4/c1-3-4-12-9(2)13(16(19)20)7-10-5-6-11(15(17)18)8-14(10)12/h9-14H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRPTVIOGQWIIWKA-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-methyl-4-propyl-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
3,4-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
3-amino-2-propylcyclobutane-1-carboxylic acid
CID 123989356
4,5-dipropylcyclohexane-1,2-dicarboxylic acid
CID 58183345
2-bromo-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
CID 157453369
(1R,4S)-2-methyl-3-propylbicyclo[2.2.1]heptane
CID 58729228
3-methyl-2,4-dipropylbicyclo[3.1.0]hexane
CID 21354381
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
2-cyclononylcyclohexane-1,4-dicarboxylic acid
CID 139878534
bicyclo[4.1.0]heptane-3-carboxylic acid
CID 13203182

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid?
The IUPAC name of 3-methyl-4-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid (CID 68564048) is 3-methyl-4-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid.
What is the SMILES notation for 3-methyl-4-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid?
The canonical SMILES for 3-methyl-4-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid is CCCC1C(C)C(C(=O)O)CC2CCC(C(=O)O)CC21.
What is the InChIKey of 3-methyl-4-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid?
The InChIKey is RPTVIOGQWIIWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-4-12-9(2)13(16(19)20)7-10-5-6-11(15(17)18)8-14(10)12/h9-14H,3-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-4-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid?
3-methyl-4-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-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-methyl-4-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid is sourced from PubChem (CID 68564048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).