1,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid

C14H22O2 — CID 163156469

IUPAC1,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid
SMILESCC1CCC2=C(C(=O)O)C(C)(C)CCC21C
InChIInChI=1S/C14H22O2/c1-9-5-6-10-11(12(15)16)13(2,3)7-8-14(9,10)4/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyPHGGTDBZXHQBFS-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.62
Rot. Bonds1

About 1,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid

1,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid (PubChem CID 163156469) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid.

Molecular Properties

Compound Name1,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid
PubChem CID163156469
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid
SMILESCC1CCC2=C(C(=O)O)C(C)(C)CCC21C
InChIInChI=1S/C14H22O2/c1-9-5-6-10-11(12(15)16)13(2,3)7-8-14(9,10)4/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyPHGGTDBZXHQBFS-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid?
The IUPAC name of 1,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid (CID 163156469) is 1,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid.
What is the SMILES notation for 1,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid?
The canonical SMILES for 1,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid is CC1CCC2=C(C(=O)O)C(C)(C)CCC21C.
What is the InChIKey of 1,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid?
The InChIKey is PHGGTDBZXHQBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-9-5-6-10-11(12(15)16)13(2,3)7-8-14(9,10)4/h9H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 1,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid?
1,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid has a molecular weight of 222.33 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylic acid is sourced from PubChem (CID 163156469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).