3,6-dimethylcycloheptane-1-carboxylic acid

C10H18O2 — CID 59898167

IUPAC3,6-dimethylcycloheptane-1-carboxylic acid
SMILESCC1CCC(C)CC(C(=O)O)C1
InChIInChI=1S/C10H18O2/c1-7-3-4-8(2)6-9(5-7)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)
InChIKeyTYHVQTICSADMOZ-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.53
Rot. Bonds1

About 3,6-dimethylcycloheptane-1-carboxylic acid

3,6-dimethylcycloheptane-1-carboxylic acid (PubChem CID 59898167) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3,6-dimethylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name3,6-dimethylcycloheptane-1-carboxylic acid
PubChem CID59898167
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3,6-dimethylcycloheptane-1-carboxylic acid
SMILESCC1CCC(C)CC(C(=O)O)C1
InChIInChI=1S/C10H18O2/c1-7-3-4-8(2)6-9(5-7)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)
InChIKeyTYHVQTICSADMOZ-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methylcyclobutane-1-carboxylic acid
CID 3044406
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
CID 173230624
CID 173230624
(1R,2S,4R)-4-methylcyclohexane-1,2-dicarboxylic acid
CID 92643804
(1R,2R,4S)-2,4-dimethylcyclohexane-1-carboxylic acid
CID 7375874
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
cis-(1S,3R)-3-methylcyclopentane-1-carboxamide
CID 142105884
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
cyclohexanecarboxylic acid;4-methylcyclohexane-1-carboxylic acid
CID 66625513
methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate
CID 165044435
2-carbamoyl-5-methylcyclohexane-1-carboxylic acid
CID 91122566
4-(3-methylcyclopentyl)-2,4-dioxobutanoic acid
CID 178087853

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylcycloheptane-1-carboxylic acid?
The IUPAC name of 3,6-dimethylcycloheptane-1-carboxylic acid (CID 59898167) is 3,6-dimethylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 3,6-dimethylcycloheptane-1-carboxylic acid?
The canonical SMILES for 3,6-dimethylcycloheptane-1-carboxylic acid is CC1CCC(C)CC(C(=O)O)C1.
What is the InChIKey of 3,6-dimethylcycloheptane-1-carboxylic acid?
The InChIKey is TYHVQTICSADMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-7-3-4-8(2)6-9(5-7)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3,6-dimethylcycloheptane-1-carboxylic acid?
3,6-dimethylcycloheptane-1-carboxylic acid has a molecular weight of 170.25 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 59898167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).