(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid

C20H32O2 — CID 15409095

IUPAC(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid
SMILESCC(C)=CCC[C@]1(C)[C@@H](C(=O)O)CC2=CCCC(C)(C)[C@@]21C
InChIInChI=1S/C20H32O2/c1-14(2)9-7-12-19(5)16(17(21)22)13-15-10-8-11-18(3,4)20(15,19)6/h9-10,16H,7-8,11-13H2,1-6H3,(H,21,22)/t16-,19-,20-/m1/s1
InChIKeyAGTOVGMLTLDCNN-NSISKUIASA-N
MW304.47 g/mol
LogP5.60
Rot. Bonds4

About (2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid

(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid (PubChem CID 15409095) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid
PubChem CID15409095
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid
SMILESCC(C)=CCC[C@]1(C)[C@@H](C(=O)O)CC2=CCCC(C)(C)[C@@]21C
InChIInChI=1S/C20H32O2/c1-14(2)9-7-12-19(5)16(17(21)22)13-15-10-8-11-18(3,4)20(15,19)6/h9-10,16H,7-8,11-13H2,1-6H3,(H,21,22)/t16-,19-,20-/m1/s1
InChIKeyAGTOVGMLTLDCNN-NSISKUIASA-N
XLogP5.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid?
The IUPAC name of (2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid (CID 15409095) is (2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid.
What is the SMILES notation for (2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid?
The canonical SMILES for (2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid is CC(C)=CCC[C@]1(C)[C@@H](C(=O)O)CC2=CCCC(C)(C)[C@@]21C.
What is the InChIKey of (2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid?
The InChIKey is AGTOVGMLTLDCNN-NSISKUIASA-N. The full InChI is InChI=1S/C20H32O2/c1-14(2)9-7-12-19(5)16(17(21)22)13-15-10-8-11-18(3,4)20(15,19)6/h9-10,16H,7-8,11-13H2,1-6H3,(H,21,22)/t16-,19-,20-/m1/s1.
What are the key properties of (2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid?
(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid has a molecular weight of 304.47 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroindene-2-carboxylic acid is sourced from PubChem (CID 15409095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).