1,3-dimethylcyclohexane-1-carboxylic acid;gallane

C9H19GaO2 — CID 173230455

IUPAC1,3-dimethylcyclohexane-1-carboxylic acid;gallane
SMILESCC1CCCC(C)(C(=O)O)C1.[GaH3]
InChIInChI=1S/C9H16O2.Ga.3H/c1-7-4-3-5-9(2,6-7)8(10)11;;;;/h7H,3-6H2,1-2H3,(H,10,11);;;;
InChIKeyKFYKEOMYTJQXNS-UHFFFAOYSA-N
MW228.97 g/mol
LogP1.10
Rot. Bonds1

About 1,3-dimethylcyclohexane-1-carboxylic acid;gallane

1,3-dimethylcyclohexane-1-carboxylic acid;gallane (PubChem CID 173230455) has the molecular formula C9H19GaO2 and a molecular weight of 228.97 g/mol. Its IUPAC name is 1,3-dimethylcyclohexane-1-carboxylic acid;gallane.

Molecular Properties

Compound Name1,3-dimethylcyclohexane-1-carboxylic acid;gallane
PubChem CID173230455
Molecular FormulaC9H19GaO2
Molecular Weight228.97 g/mol
Exact Mass228.06
IUPAC Name1,3-dimethylcyclohexane-1-carboxylic acid;gallane
SMILESCC1CCCC(C)(C(=O)O)C1.[GaH3]
InChIInChI=1S/C9H16O2.Ga.3H/c1-7-4-3-5-9(2,6-7)8(10)11;;;;/h7H,3-6H2,1-2H3,(H,10,11);;;;
InChIKeyKFYKEOMYTJQXNS-UHFFFAOYSA-N
XLogP1.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.97
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-dimethylcyclohexane-1-carboxamide
CID 71434485
3-fluoro-1-methylcyclohexane-1-carboxylic acid
CID 84764228
cis-(1R,3R)-1-methyl-3-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid
CID 173481329
cis-(1S,3S)-3-hydroxy-1-methylcyclopentane-1-carboxylic acid
CID 66753163
2-(aminomethyl)-7-methylspiro[2.5]octane-2-carboxylic acid
CID 10012945
3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 62267893
1,6,6-trimethylcycloundecane-1-carboxylic acid
CID 70908763
trans-(1R,3S)-3-amino-1-methylcyclopentane-1-carboxylic acid
CID 66932920
3-amino-1-methylcyclopentane-1-carboxylic acid
CID 67230266
trans-(1S,3R)-1,3,4,4-tetramethylcyclohexane-1-carboxylic acid
CID 826083
1-(tert-butylamino)-3-methylcyclohexane-1-carboxylic acid
CID 82236337
1-(cyclobutylamino)-3-methylcyclohexane-1-carboxylic acid
CID 82237602

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylcyclohexane-1-carboxylic acid;gallane?
The IUPAC name of 1,3-dimethylcyclohexane-1-carboxylic acid;gallane (CID 173230455) is 1,3-dimethylcyclohexane-1-carboxylic acid;gallane.
What is the SMILES notation for 1,3-dimethylcyclohexane-1-carboxylic acid;gallane?
The canonical SMILES for 1,3-dimethylcyclohexane-1-carboxylic acid;gallane is CC1CCCC(C)(C(=O)O)C1.[GaH3].
What is the InChIKey of 1,3-dimethylcyclohexane-1-carboxylic acid;gallane?
The InChIKey is KFYKEOMYTJQXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.Ga.3H/c1-7-4-3-5-9(2,6-7)8(10)11;;;;/h7H,3-6H2,1-2H3,(H,10,11);;;;.
What are the key properties of 1,3-dimethylcyclohexane-1-carboxylic acid;gallane?
1,3-dimethylcyclohexane-1-carboxylic acid;gallane has a molecular weight of 228.97 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylcyclohexane-1-carboxylic acid;gallane is sourced from PubChem (CID 173230455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).