3,3,7,7-tetramethyl-2-pentyl-1,4,5,6-tetrahydroindene-2-carboxylic acid

C19H32O2 — CID 141060580

IUPAC3,3,7,7-tetramethyl-2-pentyl-1,4,5,6-tetrahydroindene-2-carboxylic acid
SMILESCCCCCC1(C(=O)O)CC2=C(CCCC2(C)C)C1(C)C
InChIInChI=1S/C19H32O2/c1-6-7-8-12-19(16(20)21)13-15-14(18(19,4)5)10-9-11-17(15,2)3/h6-13H2,1-5H3,(H,20,21)
InChIKeyUFSBVCHQRCEQLU-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.57
Rot. Bonds5

About 3,3,7,7-tetramethyl-2-pentyl-1,4,5,6-tetrahydroindene-2-carboxylic acid

3,3,7,7-tetramethyl-2-pentyl-1,4,5,6-tetrahydroindene-2-carboxylic acid (PubChem CID 141060580) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 3,3,7,7-tetramethyl-2-pentyl-1,4,5,6-tetrahydroindene-2-carboxylic acid.

Molecular Properties

Compound Name3,3,7,7-tetramethyl-2-pentyl-1,4,5,6-tetrahydroindene-2-carboxylic acid
PubChem CID141060580
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name3,3,7,7-tetramethyl-2-pentyl-1,4,5,6-tetrahydroindene-2-carboxylic acid
SMILESCCCCCC1(C(=O)O)CC2=C(CCCC2(C)C)C1(C)C
InChIInChI=1S/C19H32O2/c1-6-7-8-12-19(16(20)21)13-15-14(18(19,4)5)10-9-11-17(15,2)3/h6-13H2,1-5H3,(H,20,21)
InChIKeyUFSBVCHQRCEQLU-UHFFFAOYSA-N
XLogP5.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,7,7-tetramethyl-2-pentyl-1,4,5,6-tetrahydroindene-2-carboxylic acid?
The IUPAC name of 3,3,7,7-tetramethyl-2-pentyl-1,4,5,6-tetrahydroindene-2-carboxylic acid (CID 141060580) is 3,3,7,7-tetramethyl-2-pentyl-1,4,5,6-tetrahydroindene-2-carboxylic acid.
What is the SMILES notation for 3,3,7,7-tetramethyl-2-pentyl-1,4,5,6-tetrahydroindene-2-carboxylic acid?
The canonical SMILES for 3,3,7,7-tetramethyl-2-pentyl-1,4,5,6-tetrahydroindene-2-carboxylic acid is CCCCCC1(C(=O)O)CC2=C(CCCC2(C)C)C1(C)C.
What is the InChIKey of 3,3,7,7-tetramethyl-2-pentyl-1,4,5,6-tetrahydroindene-2-carboxylic acid?
The InChIKey is UFSBVCHQRCEQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-6-7-8-12-19(16(20)21)13-15-14(18(19,4)5)10-9-11-17(15,2)3/h6-13H2,1-5H3,(H,20,21).
What are the key properties of 3,3,7,7-tetramethyl-2-pentyl-1,4,5,6-tetrahydroindene-2-carboxylic acid?
3,3,7,7-tetramethyl-2-pentyl-1,4,5,6-tetrahydroindene-2-carboxylic acid has a molecular weight of 292.46 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7,7-tetramethyl-2-pentyl-1,4,5,6-tetrahydroindene-2-carboxylic acid is sourced from PubChem (CID 141060580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).