2-(2-oxo-3,3a,4,5,6,7-hexahydroinden-1-yl)acetic acid

C11H14O3 — CID 23008702

IUPAC2-(2-oxo-3,3a,4,5,6,7-hexahydroinden-1-yl)acetic acid
SMILESO=C(O)CC1=C2CCCCC2CC1=O
InChIInChI=1S/C11H14O3/c12-10-5-7-3-1-2-4-8(7)9(10)6-11(13)14/h7H,1-6H2,(H,13,14)
InChIKeyKGDWMXMROQZRJX-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.92
Rot. Bonds2

About 2-(2-oxo-3,3a,4,5,6,7-hexahydroinden-1-yl)acetic acid

2-(2-oxo-3,3a,4,5,6,7-hexahydroinden-1-yl)acetic acid (PubChem CID 23008702) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-(2-oxo-3,3a,4,5,6,7-hexahydroinden-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-oxo-3,3a,4,5,6,7-hexahydroinden-1-yl)acetic acid
PubChem CID23008702
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-(2-oxo-3,3a,4,5,6,7-hexahydroinden-1-yl)acetic acid
SMILESO=C(O)CC1=C2CCCCC2CC1=O
InChIInChI=1S/C11H14O3/c12-10-5-7-3-1-2-4-8(7)9(10)6-11(13)14/h7H,1-6H2,(H,13,14)
InChIKeyKGDWMXMROQZRJX-UHFFFAOYSA-N
XLogP1.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-3,3a,4,5,6,7-hexahydroinden-1-yl)acetic acid?
The IUPAC name of 2-(2-oxo-3,3a,4,5,6,7-hexahydroinden-1-yl)acetic acid (CID 23008702) is 2-(2-oxo-3,3a,4,5,6,7-hexahydroinden-1-yl)acetic acid.
What is the SMILES notation for 2-(2-oxo-3,3a,4,5,6,7-hexahydroinden-1-yl)acetic acid?
The canonical SMILES for 2-(2-oxo-3,3a,4,5,6,7-hexahydroinden-1-yl)acetic acid is O=C(O)CC1=C2CCCCC2CC1=O.
What is the InChIKey of 2-(2-oxo-3,3a,4,5,6,7-hexahydroinden-1-yl)acetic acid?
The InChIKey is KGDWMXMROQZRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-10-5-7-3-1-2-4-8(7)9(10)6-11(13)14/h7H,1-6H2,(H,13,14).
What are the key properties of 2-(2-oxo-3,3a,4,5,6,7-hexahydroinden-1-yl)acetic acid?
2-(2-oxo-3,3a,4,5,6,7-hexahydroinden-1-yl)acetic acid has a molecular weight of 194.23 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-3,3a,4,5,6,7-hexahydroinden-1-yl)acetic acid is sourced from PubChem (CID 23008702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).