dimethyl 4-methylcyclohexane-1,2-dicarboxylate

C11H18O4 — CID 527976

IUPACdimethyl 4-methylcyclohexane-1,2-dicarboxylate
SMILESCOC(=O)C1CCC(C)CC1C(=O)OC
InChIInChI=1S/C11H18O4/c1-7-4-5-8(10(12)14-2)9(6-7)11(13)15-3/h7-9H,4-6H2,1-3H3
InChIKeyGADRQTDSMCWRTB-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.38
Rot. Bonds2

About dimethyl 4-methylcyclohexane-1,2-dicarboxylate

dimethyl 4-methylcyclohexane-1,2-dicarboxylate (PubChem CID 527976) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is dimethyl 4-methylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-methylcyclohexane-1,2-dicarboxylate
PubChem CID527976
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namedimethyl 4-methylcyclohexane-1,2-dicarboxylate
SMILESCOC(=O)C1CCC(C)CC1C(=O)OC
InChIInChI=1S/C11H18O4/c1-7-4-5-8(10(12)14-2)9(6-7)11(13)15-3/h7-9H,4-6H2,1-3H3
InChIKeyGADRQTDSMCWRTB-UHFFFAOYSA-N
XLogP1.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diisononyl hexahydrophthalate
CID 11524680
1,2-Diethyl 1,2-cyclohexanedicarboxylate
CID 24990
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-ethylhexyl) ester
CID 6784
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-methylpropyl) ester
CID 116722
rac-(1R,2S)-2-(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 243779
rel-1,2-Dimethyl (1S,2R)-1,2-cyclohexanedicarboxylate
CID 642993
4-Methylhexahydrophthalic acid
CID 93719
Dimethyl cyclohexane-1,2-dicarboxylate
CID 286462
Dipropyl cyclohexane-1,2-dicarboxylate
CID 348849
Dibutyl cyclohexane-1,2-dicarboxylate
CID 348850
Dinonyl cyclohexane-1,2-dicarboxylate
CID 12151622
(1R,2S)-2-(Methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 11008624

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-methylcyclohexane-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-methylcyclohexane-1,2-dicarboxylate (CID 527976) is dimethyl 4-methylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-methylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-methylcyclohexane-1,2-dicarboxylate is COC(=O)C1CCC(C)CC1C(=O)OC.
What is the InChIKey of dimethyl 4-methylcyclohexane-1,2-dicarboxylate?
The InChIKey is GADRQTDSMCWRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-7-4-5-8(10(12)14-2)9(6-7)11(13)15-3/h7-9H,4-6H2,1-3H3.
What are the key properties of dimethyl 4-methylcyclohexane-1,2-dicarboxylate?
dimethyl 4-methylcyclohexane-1,2-dicarboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-methylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 527976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).