8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid

C14H20O4 — CID 2843614

IUPAC8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid
SMILESCC1(C)CCCC2=C1CC(C(=O)O)C(C(=O)O)C2
InChIInChI=1S/C14H20O4/c1-14(2)5-3-4-8-6-9(12(15)16)10(13(17)18)7-11(8)14/h9-10H,3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBXGNOZXGIOGFOW-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.69
Rot. Bonds2

About 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid

8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid (PubChem CID 2843614) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid
PubChem CID2843614
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid
SMILESCC1(C)CCCC2=C1CC(C(=O)O)C(C(=O)O)C2
InChIInChI=1S/C14H20O4/c1-14(2)5-3-4-8-6-9(12(15)16)10(13(17)18)7-11(8)14/h9-10H,3-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBXGNOZXGIOGFOW-UHFFFAOYSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid?
The IUPAC name of 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid (CID 2843614) is 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid.
What is the SMILES notation for 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid?
The canonical SMILES for 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid is CC1(C)CCCC2=C1CC(C(=O)O)C(C(=O)O)C2.
What is the InChIKey of 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid?
The InChIKey is BXGNOZXGIOGFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2)5-3-4-8-6-9(12(15)16)10(13(17)18)7-11(8)14/h9-10H,3-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid?
8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2,3-dicarboxylic acid is sourced from PubChem (CID 2843614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).