5-oxo-1,2,3,4-tetrahydropentalene-3a-carboxylic acid

C9H10O3 — CID 12691643

IUPAC5-oxo-1,2,3,4-tetrahydropentalene-3a-carboxylic acid
SMILESO=C1C=C2CCCC2(C(=O)O)C1
InChIInChI=1S/C9H10O3/c10-7-4-6-2-1-3-9(6,5-7)8(11)12/h4H,1-3,5H2,(H,11,12)
InChIKeyMCONDQGROJZIEJ-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.14
Rot. Bonds1

About 5-oxo-1,2,3,4-tetrahydropentalene-3a-carboxylic acid

5-oxo-1,2,3,4-tetrahydropentalene-3a-carboxylic acid (PubChem CID 12691643) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 5-oxo-1,2,3,4-tetrahydropentalene-3a-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1,2,3,4-tetrahydropentalene-3a-carboxylic acid
PubChem CID12691643
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name5-oxo-1,2,3,4-tetrahydropentalene-3a-carboxylic acid
SMILESO=C1C=C2CCCC2(C(=O)O)C1
InChIInChI=1S/C9H10O3/c10-7-4-6-2-1-3-9(6,5-7)8(11)12/h4H,1-3,5H2,(H,11,12)
InChIKeyMCONDQGROJZIEJ-UHFFFAOYSA-N
XLogP1.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 5-oxo-1,2,3,3a,4,5-hexahydropentalene-3a-carboxylate
CID 12435736
2-[(1S)-1-(cyclopenten-1-yl)-2-oxocyclopentyl]acetic acid
CID 134877641
(1R,2R)-1,2-dimethyl-6-oxo-1,2,3,4,5,6-hexahydropentalene-1-carboxylic acid
CID 164889807
Methyl 5-oxo-1,2,3,3a,4,5-hexahydropentalene-3a-carboxylate
CID 57686983
ethyl (3aS)-5-oxo-1,2,3,4-tetrahydropentalene-3a-carboxylate
CID 12435735
3-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)propanoic acid
CID 12564168
2-(4,4-Dimethyl-6-oxocyclohexen-1-yl)acetic acid
CID 13490446
(1S,4Z)-1-methyl-3-oxocyclooct-4-ene-1-carboxylic acid
CID 42643550
2-Acetyl-1-methylcyclohex-2-ene-1-carboxylic acid
CID 71341724
(1R)-2-acetyl-1-methylcyclohex-2-ene-1-carboxylic acid
CID 71351660
2,3,4,5-Tetrahydropentalene-3a(1H)-carboxylic acid
CID 71397861
2-(3,3-Dimethyl-5-oxocyclopenten-1-yl)acetic acid
CID 85534301

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1,2,3,4-tetrahydropentalene-3a-carboxylic acid?
The IUPAC name of 5-oxo-1,2,3,4-tetrahydropentalene-3a-carboxylic acid (CID 12691643) is 5-oxo-1,2,3,4-tetrahydropentalene-3a-carboxylic acid.
What is the SMILES notation for 5-oxo-1,2,3,4-tetrahydropentalene-3a-carboxylic acid?
The canonical SMILES for 5-oxo-1,2,3,4-tetrahydropentalene-3a-carboxylic acid is O=C1C=C2CCCC2(C(=O)O)C1.
What is the InChIKey of 5-oxo-1,2,3,4-tetrahydropentalene-3a-carboxylic acid?
The InChIKey is MCONDQGROJZIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-7-4-6-2-1-3-9(6,5-7)8(11)12/h4H,1-3,5H2,(H,11,12).
What are the key properties of 5-oxo-1,2,3,4-tetrahydropentalene-3a-carboxylic acid?
5-oxo-1,2,3,4-tetrahydropentalene-3a-carboxylic acid has a molecular weight of 166.18 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1,2,3,4-tetrahydropentalene-3a-carboxylic acid is sourced from PubChem (CID 12691643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).