cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid

C15H20O5 — CID 174867146

IUPACcyclohexanol;2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cccc1C(=O)O.OC1CCCCC1
InChIInChI=1S/C9H8O4.C6H12O/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;7-6-4-2-1-3-5-6/h2-4H,1H3,(H,10,11)(H,12,13);6-7H,1-5H2
InChIKeyXVMKPFRICOGGGZ-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.70
Rot. Bonds2

About cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid

cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174867146) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namecyclohexanol;2-methylbenzene-1,3-dicarboxylic acid
PubChem CID174867146
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namecyclohexanol;2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cccc1C(=O)O.OC1CCCCC1
InChIInChI=1S/C9H8O4.C6H12O/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;7-6-4-2-1-3-5-6/h2-4H,1H3,(H,10,11)(H,12,13);6-7H,1-5H2
InChIKeyXVMKPFRICOGGGZ-UHFFFAOYSA-N
XLogP2.70
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methoxycyclopentane;2-methylbenzene-1,3-dicarboxylic acid
CID 174894159
isocyanic acid;2-methylbenzene-1,3-dicarboxylic acid;methylcyclohexane
CID 174555520
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-(cyclohexylamino)-2-methylbenzoic acid
CID 43737301
cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
CID 174422284
3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 63743648
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
benzyl 2-cyclohexylacetate;2-methylbenzene-1,3-dicarboxylic acid
CID 174482576
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylbenzoic acid
CID 51576502
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383

Frequently Asked Questions

What is the IUPAC name of cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid (CID 174867146) is cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)cccc1C(=O)O.OC1CCCCC1.
What is the InChIKey of cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is XVMKPFRICOGGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C6H12O/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;7-6-4-2-1-3-5-6/h2-4H,1H3,(H,10,11)(H,12,13);6-7H,1-5H2.
What are the key properties of cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid?
cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174867146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).