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

C13H20O2 — CID 51136570

IUPAC4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid
SMILESCC1(C)CCCC2(C)C(C(=O)O)=CCC12
InChIInChI=1S/C13H20O2/c1-12(2)7-4-8-13(3)9(11(14)15)5-6-10(12)13/h5,10H,4,6-8H2,1-3H3,(H,14,15)
InChIKeyACQRUPZAAPLQQP-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.23
Rot. Bonds1

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

4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid (PubChem CID 51136570) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid.

Molecular Properties

Compound Name4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid
PubChem CID51136570
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid
SMILESCC1(C)CCCC2(C)C(C(=O)O)=CCC12
InChIInChI=1S/C13H20O2/c1-12(2)7-4-8-13(3)9(11(14)15)5-6-10(12)13/h5,10H,4,6-8H2,1-3H3,(H,14,15)
InChIKeyACQRUPZAAPLQQP-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid?
The IUPAC name of 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid (CID 51136570) is 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid.
What is the SMILES notation for 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid?
The canonical SMILES for 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid is CC1(C)CCCC2(C)C(C(=O)O)=CCC12.
What is the InChIKey of 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid?
The InChIKey is ACQRUPZAAPLQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2)7-4-8-13(3)9(11(14)15)5-6-10(12)13/h5,10H,4,6-8H2,1-3H3,(H,14,15).
What are the key properties of 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid?
4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid has a molecular weight of 208.30 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-indene-1-carboxylic acid is sourced from PubChem (CID 51136570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).