1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid

C12H20O4 — CID 150353209

IUPAC1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid
SMILESCC(C)C1C(C(=O)O)CCCC1(C)C(=O)O
InChIInChI=1S/C12H20O4/c1-7(2)9-8(10(13)14)5-4-6-12(9,3)11(15)16/h7-9H,4-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyGUEDSBHLXSJPES-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds3

About 1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid

1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid (PubChem CID 150353209) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid
PubChem CID150353209
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid
SMILESCC(C)C1C(C(=O)O)CCCC1(C)C(=O)O
InChIInChI=1S/C12H20O4/c1-7(2)9-8(10(13)14)5-4-6-12(9,3)11(15)16/h7-9H,4-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyGUEDSBHLXSJPES-UHFFFAOYSA-N
XLogP2.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-2-amino-1-methylcyclopentane-1-carboxylic acid
CID 129318014
trans-(1S,2R)-2-amino-1-methylcyclopentane-1-carboxylic acid
CID 55284582
1-methyl-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 103500550
2-(carbamoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 82762898
1-methylcyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 159985709
methane;1-methylcyclohexane-1,2-dicarboxylic acid
CID 173225702
2-(2-aminopropanoylamino)-1-methylcyclohexane-1-carboxylic acid
CID 83214083
2-[[(2R)-2-aminopropanoyl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 83213563
2-[[butan-2-yl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 82762437
1,2-dimethylcyclobutane-1,3-dicarboxylic acid
CID 155059571
(2S)-2-amino-1-methylcyclohexane-1-carboxylic acid
CID 67285208
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid?
The IUPAC name of 1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid (CID 150353209) is 1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid.
What is the SMILES notation for 1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid?
The canonical SMILES for 1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid is CC(C)C1C(C(=O)O)CCCC1(C)C(=O)O.
What is the InChIKey of 1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid?
The InChIKey is GUEDSBHLXSJPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-7(2)9-8(10(13)14)5-4-6-12(9,3)11(15)16/h7-9H,4-6H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid?
1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-propan-2-ylcyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 150353209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).