1,1,2,2,3,3,6-heptamethyl-3a,4,7,7a-tetrahydroindene-5-carboxylic acid

C17H28O2 — CID 123701066

IUPAC1,1,2,2,3,3,6-heptamethyl-3a,4,7,7a-tetrahydroindene-5-carboxylic acid
SMILESCC1=C(C(=O)O)CC2C(C1)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C17H28O2/c1-10-8-12-13(9-11(10)14(18)19)16(4,5)17(6,7)15(12,2)3/h12-13H,8-9H2,1-7H3,(H,18,19)
InChIKeyFHUNMKFFIOGCJY-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.51
Rot. Bonds1

About 1,1,2,2,3,3,6-heptamethyl-3a,4,7,7a-tetrahydroindene-5-carboxylic acid

1,1,2,2,3,3,6-heptamethyl-3a,4,7,7a-tetrahydroindene-5-carboxylic acid (PubChem CID 123701066) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1,1,2,2,3,3,6-heptamethyl-3a,4,7,7a-tetrahydroindene-5-carboxylic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,6-heptamethyl-3a,4,7,7a-tetrahydroindene-5-carboxylic acid
PubChem CID123701066
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1,1,2,2,3,3,6-heptamethyl-3a,4,7,7a-tetrahydroindene-5-carboxylic acid
SMILESCC1=C(C(=O)O)CC2C(C1)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C17H28O2/c1-10-8-12-13(9-11(10)14(18)19)16(4,5)17(6,7)15(12,2)3/h12-13H,8-9H2,1-7H3,(H,18,19)
InChIKeyFHUNMKFFIOGCJY-UHFFFAOYSA-N
XLogP4.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,6-heptamethyl-3a,4,7,7a-tetrahydroindene-5-carboxylic acid?
The IUPAC name of 1,1,2,2,3,3,6-heptamethyl-3a,4,7,7a-tetrahydroindene-5-carboxylic acid (CID 123701066) is 1,1,2,2,3,3,6-heptamethyl-3a,4,7,7a-tetrahydroindene-5-carboxylic acid.
What is the SMILES notation for 1,1,2,2,3,3,6-heptamethyl-3a,4,7,7a-tetrahydroindene-5-carboxylic acid?
The canonical SMILES for 1,1,2,2,3,3,6-heptamethyl-3a,4,7,7a-tetrahydroindene-5-carboxylic acid is CC1=C(C(=O)O)CC2C(C1)C(C)(C)C(C)(C)C2(C)C.
What is the InChIKey of 1,1,2,2,3,3,6-heptamethyl-3a,4,7,7a-tetrahydroindene-5-carboxylic acid?
The InChIKey is FHUNMKFFIOGCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-10-8-12-13(9-11(10)14(18)19)16(4,5)17(6,7)15(12,2)3/h12-13H,8-9H2,1-7H3,(H,18,19).
What are the key properties of 1,1,2,2,3,3,6-heptamethyl-3a,4,7,7a-tetrahydroindene-5-carboxylic acid?
1,1,2,2,3,3,6-heptamethyl-3a,4,7,7a-tetrahydroindene-5-carboxylic acid has a molecular weight of 264.41 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,6-heptamethyl-3a,4,7,7a-tetrahydroindene-5-carboxylic acid is sourced from PubChem (CID 123701066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).