(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1-carboxylic acid

C14H24O2 — CID 11413445

IUPAC(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1-carboxylic acid
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]2(C)C(=O)O
InChIInChI=1S/C14H24O2/c1-12(2)7-5-8-13(3)10(12)6-9-14(13,4)11(15)16/h10H,5-9H2,1-4H3,(H,15,16)/t10-,13-,14-/m0/s1
InChIKeyJQVRGJMXYNVMIA-BPNCWPANSA-N
MW224.34 g/mol
LogP3.70
Rot. Bonds1

About (1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1-carboxylic acid

(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1-carboxylic acid (PubChem CID 11413445) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1-carboxylic acid
PubChem CID11413445
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1-carboxylic acid
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]2(C)C(=O)O
InChIInChI=1S/C14H24O2/c1-12(2)7-5-8-13(3)10(12)6-9-14(13,4)11(15)16/h10H,5-9H2,1-4H3,(H,15,16)/t10-,13-,14-/m0/s1
InChIKeyJQVRGJMXYNVMIA-BPNCWPANSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1-carboxylic acid?
The IUPAC name of (1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1-carboxylic acid (CID 11413445) is (1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1-carboxylic acid.
What is the SMILES notation for (1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1-carboxylic acid?
The canonical SMILES for (1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1-carboxylic acid is CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]2(C)C(=O)O.
What is the InChIKey of (1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1-carboxylic acid?
The InChIKey is JQVRGJMXYNVMIA-BPNCWPANSA-N. The full InChI is InChI=1S/C14H24O2/c1-12(2)7-5-8-13(3)10(12)6-9-14(13,4)11(15)16/h10H,5-9H2,1-4H3,(H,15,16)/t10-,13-,14-/m0/s1.
What are the key properties of (1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1-carboxylic acid?
(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1-carboxylic acid has a molecular weight of 224.34 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1-carboxylic acid is sourced from PubChem (CID 11413445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).