methane;1-methylcyclohexane-1,2-dicarboxylic acid

C13H30O4 — CID 173225702

IUPACmethane;1-methylcyclohexane-1,2-dicarboxylic acid
SMILESC.C.C.C.CC1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C9H14O4.4CH4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11;;;;/h6H,2-5H2,1H3,(H,10,11)(H,12,13);4*1H4
InChIKeyREVPZMDZVIFIAY-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.90
Rot. Bonds2

About methane;1-methylcyclohexane-1,2-dicarboxylic acid

methane;1-methylcyclohexane-1,2-dicarboxylic acid (PubChem CID 173225702) has the molecular formula C13H30O4 and a molecular weight of 250.38 g/mol. Its IUPAC name is methane;1-methylcyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Namemethane;1-methylcyclohexane-1,2-dicarboxylic acid
PubChem CID173225702
Molecular FormulaC13H30O4
Molecular Weight250.38 g/mol
Exact Mass250.21
IUPAC Namemethane;1-methylcyclohexane-1,2-dicarboxylic acid
SMILESC.C.C.C.CC1(C(=O)O)CCCCC1C(=O)O
InChIInChI=1S/C9H14O4.4CH4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11;;;;/h6H,2-5H2,1H3,(H,10,11)(H,12,13);4*1H4
InChIKeyREVPZMDZVIFIAY-UHFFFAOYSA-N
XLogP3.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-methylcyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 159985709
2-(2-hydroxyethoxy)ethanol;1-methylcyclohexane-1,2-dicarboxylic acid
CID 70501702
2-carbamoyl-1-methylcyclohexane-1-carboxylic acid
CID 151708609
2-benzoyl-2-methylcyclohexane-1-carboxylic acid
CID 13054540
2-benzoyl-1-methylcyclohexane-1-carboxylic acid
CID 13054541
(2S)-2-amino-1-methylcyclohexane-1-carboxylic acid
CID 67285208
2-amino-1-methylcycloheptane-1-carboxylic acid
CID 67314913
trans-(1S,2R)-2-amino-1-methylcycloheptane-1-carboxylic acid
CID 67314910
trans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid
CID 175835698
1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid
CID 54542229
spiro[5.6]dodecane-12-carboxylic acid
CID 59513338
2-[[2-(hydroxyamino)-2-oxoethyl]-methylcarbamoyl]-1-methylcyclohexane-1-carboxylic acid
CID 57090701

Frequently Asked Questions

What is the IUPAC name of methane;1-methylcyclohexane-1,2-dicarboxylic acid?
The IUPAC name of methane;1-methylcyclohexane-1,2-dicarboxylic acid (CID 173225702) is methane;1-methylcyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for methane;1-methylcyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for methane;1-methylcyclohexane-1,2-dicarboxylic acid is C.C.C.C.CC1(C(=O)O)CCCCC1C(=O)O.
What is the InChIKey of methane;1-methylcyclohexane-1,2-dicarboxylic acid?
The InChIKey is REVPZMDZVIFIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4.4CH4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11;;;;/h6H,2-5H2,1H3,(H,10,11)(H,12,13);4*1H4.
What are the key properties of methane;1-methylcyclohexane-1,2-dicarboxylic acid?
methane;1-methylcyclohexane-1,2-dicarboxylic acid has a molecular weight of 250.38 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-methylcyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 173225702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).