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

C14H22O4 — CID 68564317

IUPAC3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
SMILESCC1C(C(=O)O)CC2CCC(C(=O)O)CC2C1C
InChIInChI=1S/C14H22O4/c1-7-8(2)12(14(17)18)5-9-3-4-10(13(15)16)6-11(7)9/h7-12H,3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKKDNANOKCHSJLQ-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-2,6-dicarboxylic acid

3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid (PubChem CID 68564317) 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-2,6-dicarboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid
PubChem CID68564317
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-2,6-dicarboxylic acid
SMILESCC1C(C(=O)O)CC2CCC(C(=O)O)CC2C1C
InChIInChI=1S/C14H22O4/c1-7-8(2)12(14(17)18)5-9-3-4-10(13(15)16)6-11(7)9/h7-12H,3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKKDNANOKCHSJLQ-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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid?
The IUPAC name of 3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid (CID 68564317) is 3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid.
What is the SMILES notation for 3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid?
The canonical SMILES for 3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid is CC1C(C(=O)O)CC2CCC(C(=O)O)CC2C1C.
What is the InChIKey of 3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-dicarboxylic acid?
The InChIKey is KKDNANOKCHSJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-7-8(2)12(14(17)18)5-9-3-4-10(13(15)16)6-11(7)9/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-2,6-dicarboxylic acid?
3,4-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,6-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-2,6-dicarboxylic acid is sourced from PubChem (CID 68564317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).