2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid

C12H20O2 — CID 178190225

IUPAC2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid
SMILESCC1CC2CCCCCC2C1C(=O)O
InChIInChI=1S/C12H20O2/c1-8-7-9-5-3-2-4-6-10(9)11(8)12(13)14/h8-11H,2-7H2,1H3,(H,13,14)
InChIKeyUSMKCPKECWDQDG-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.92
Rot. Bonds1

About 2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid

2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid (PubChem CID 178190225) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid
PubChem CID178190225
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid
SMILESCC1CC2CCCCCC2C1C(=O)O
InChIInChI=1S/C12H20O2/c1-8-7-9-5-3-2-4-6-10(9)11(8)12(13)14/h8-11H,2-7H2,1H3,(H,13,14)
InChIKeyUSMKCPKECWDQDG-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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cis-(1S,2R)-2-cyclohexylcyclopropane-1-carboxylic acid
CID 12992914
5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 23130233
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
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1-cyclohexyloxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
CID 150943893
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,4-tricarboxylic acid
CID 57215846
(2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane
CID 91447754
3-(2-boronocyclohexyl)cyclohexane-1-carboxylic acid
CID 140651366
(1R,2R,6S)-bicyclo[4.1.0]heptane-2-carboxylic acid
CID 14143356
2-cyclononylcyclohexane-1,4-dicarboxylic acid
CID 139878534
2-cyclopentyl-4-methylcyclohexane-1-carboxylic acid
CID 81021365
(2-methylcyclopropyl)cyclooctane
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid?
The IUPAC name of 2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid (CID 178190225) is 2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid.
What is the SMILES notation for 2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid?
The canonical SMILES for 2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid is CC1CC2CCCCCC2C1C(=O)O.
What is the InChIKey of 2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid?
The InChIKey is USMKCPKECWDQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-8-7-9-5-3-2-4-6-10(9)11(8)12(13)14/h8-11H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid?
2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid has a molecular weight of 196.29 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1-carboxylic acid is sourced from PubChem (CID 178190225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).