6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid

C24H36O4 — CID 163012674

IUPAC6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid
SMILESCC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(C)(C(=O)O)C1CC3
InChIInChI=1S/C24H36O4/c1-14(19(25)26)15-8-10-24(5)17-6-7-18-21(2,12-13-22(18,3)20(27)28)16(17)9-11-23(15,24)4/h14-15,18H,6-13H2,1-5H3,(H,25,26)(H,27,28)
InChIKeyIHPQSEQTJKDJKV-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.52
Rot. Bonds3

About 6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid

6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid (PubChem CID 163012674) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid.

Molecular Properties

Compound Name6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid
PubChem CID163012674
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid
SMILESCC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(C)(C(=O)O)C1CC3
InChIInChI=1S/C24H36O4/c1-14(19(25)26)15-8-10-24(5)17-6-7-18-21(2,12-13-22(18,3)20(27)28)16(17)9-11-23(15,24)4/h14-15,18H,6-13H2,1-5H3,(H,25,26)(H,27,28)
InChIKeyIHPQSEQTJKDJKV-UHFFFAOYSA-N
XLogP5.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid?
The IUPAC name of 6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid (CID 163012674) is 6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid.
What is the SMILES notation for 6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid?
The canonical SMILES for 6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid is CC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(C)(C(=O)O)C1CC3.
What is the InChIKey of 6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid?
The InChIKey is IHPQSEQTJKDJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-14(19(25)26)15-8-10-24(5)17-6-7-18-21(2,12-13-22(18,3)20(27)28)16(17)9-11-23(15,24)4/h14-15,18H,6-13H2,1-5H3,(H,25,26)(H,27,28).
What are the key properties of 6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid?
6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid has a molecular weight of 388.55 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid is sourced from PubChem (CID 163012674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).