methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate

C19H38O4 — CID 165044435

IUPACmethane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate
SMILESC.C.CC1CCCC(C(=O)O)C1.COC(=O)C1CCCC(C)C1
InChIInChI=1S/C9H16O2.C8H14O2.2CH4/c1-7-4-3-5-8(6-7)9(10)11-2;1-6-3-2-4-7(5-6)8(9)10;;/h7-8H,3-6H2,1-2H3;6-7H,2-5H2,1H3,(H,9,10);2*1H4
InChIKeyOQSBWSJKWYLORJ-UHFFFAOYSA-N
MW330.51 g/mol
LogP5.16
Rot. Bonds2

About methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate

methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate (PubChem CID 165044435) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate
PubChem CID165044435
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Namemethane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate
SMILESC.C.CC1CCCC(C(=O)O)C1.COC(=O)C1CCCC(C)C1
InChIInChI=1S/C9H16O2.C8H14O2.2CH4/c1-7-4-3-5-8(6-7)9(10)11-2;1-6-3-2-4-7(5-6)8(9)10;;/h7-8H,3-6H2,1-2H3;6-7H,2-5H2,1H3,(H,9,10);2*1H4
InChIKeyOQSBWSJKWYLORJ-UHFFFAOYSA-N
XLogP5.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate
CID 98119844
cyclopentanecarboxylic acid;methane;methyl cyclopentanecarboxylate
CID 162270399
3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid
CID 167106640
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid
CID 23443945

Frequently Asked Questions

What is the IUPAC name of methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate?
The IUPAC name of methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate (CID 165044435) is methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate?
The canonical SMILES for methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate is C.C.CC1CCCC(C(=O)O)C1.COC(=O)C1CCCC(C)C1.
What is the InChIKey of methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate?
The InChIKey is OQSBWSJKWYLORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C8H14O2.2CH4/c1-7-4-3-5-8(6-7)9(10)11-2;1-6-3-2-4-7(5-6)8(9)10;;/h7-8H,3-6H2,1-2H3;6-7H,2-5H2,1H3,(H,9,10);2*1H4.
What are the key properties of methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate?
methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate has a molecular weight of 330.51 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 165044435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).