6-(2,2-dimethylpropanoyl)spiro[3.3]heptane-2-carboxylic acid

C13H20O3 — CID 118217461

IUPAC6-(2,2-dimethylpropanoyl)spiro[3.3]heptane-2-carboxylic acid
SMILESCC(C)(C)C(=O)C1CC2(CC(C(=O)O)C2)C1
InChIInChI=1S/C13H20O3/c1-12(2,3)10(14)8-4-13(5-8)6-9(7-13)11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyLWIHXDXZBRWNSK-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.49
Rot. Bonds2

About 6-(2,2-dimethylpropanoyl)spiro[3.3]heptane-2-carboxylic acid

6-(2,2-dimethylpropanoyl)spiro[3.3]heptane-2-carboxylic acid (PubChem CID 118217461) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 6-(2,2-dimethylpropanoyl)spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,2-dimethylpropanoyl)spiro[3.3]heptane-2-carboxylic acid
PubChem CID118217461
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name6-(2,2-dimethylpropanoyl)spiro[3.3]heptane-2-carboxylic acid
SMILESCC(C)(C)C(=O)C1CC2(CC(C(=O)O)C2)C1
InChIInChI=1S/C13H20O3/c1-12(2,3)10(14)8-4-13(5-8)6-9(7-13)11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyLWIHXDXZBRWNSK-UHFFFAOYSA-N
XLogP2.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 161059263
4-(2,2-dimethylpropanoyl)-3,5-dioxocyclohexane-1-carboxylic acid
CID 70400004
2,2-dimethyl-1-(oxetan-3-yl)propan-1-one
CID 58961075
1-(3-hydroxycyclobutyl)-2,2-dimethylpropan-1-one
CID 153429546
3,3-dichlorocyclobutane-1-carboxylic acid
CID 53439787
1-(3-aminocyclobutyl)-2,2-dimethylpropan-1-one
CID 116917647
CID 140706073
CID 140706073
3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid
CID 122235724
1-(4-acetyl-4-methylcyclohexyl)-2,2-dimethylpropan-1-one
CID 118217503
2,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 79913238
1-[4-(3,3-dimethylbut-1-en-2-yl)cyclohexyl]-2,2-dimethylpropan-1-one
CID 160987153
(9S)-spiro[4.5]decane-9-carboxylic acid
CID 67991694

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropanoyl)spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-(2,2-dimethylpropanoyl)spiro[3.3]heptane-2-carboxylic acid (CID 118217461) is 6-(2,2-dimethylpropanoyl)spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-(2,2-dimethylpropanoyl)spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-(2,2-dimethylpropanoyl)spiro[3.3]heptane-2-carboxylic acid is CC(C)(C)C(=O)C1CC2(CC(C(=O)O)C2)C1.
What is the InChIKey of 6-(2,2-dimethylpropanoyl)spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is LWIHXDXZBRWNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(2,3)10(14)8-4-13(5-8)6-9(7-13)11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 6-(2,2-dimethylpropanoyl)spiro[3.3]heptane-2-carboxylic acid?
6-(2,2-dimethylpropanoyl)spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 224.30 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropanoyl)spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 118217461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).