trans-dimethyl (1S,2S)-1,2-dimethylcyclohexane-1,2-dicarboxylate

C12H20O4 — CID 134890040

IUPACtrans-dimethyl (1S,2S)-1,2-dimethylcyclohexane-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(C)CCCC[C@]1(C)C(=O)OC
InChIInChI=1S/C12H20O4/c1-11(9(13)15-3)7-5-6-8-12(11,2)10(14)16-4/h5-8H2,1-4H3/t11-,12-/m1/s1
InChIKeyUQJLKALVRMAYTC-VXGBXAGGSA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds2

About trans-dimethyl (1S,2S)-1,2-dimethylcyclohexane-1,2-dicarboxylate

trans-dimethyl (1S,2S)-1,2-dimethylcyclohexane-1,2-dicarboxylate (PubChem CID 134890040) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is trans-dimethyl (1S,2S)-1,2-dimethylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (1S,2S)-1,2-dimethylcyclohexane-1,2-dicarboxylate
PubChem CID134890040
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametrans-dimethyl (1S,2S)-1,2-dimethylcyclohexane-1,2-dicarboxylate
SMILESCOC(=O)[C@@]1(C)CCCC[C@]1(C)C(=O)OC
InChIInChI=1S/C12H20O4/c1-11(9(13)15-3)7-5-6-8-12(11,2)10(14)16-4/h5-8H2,1-4H3/t11-,12-/m1/s1
InChIKeyUQJLKALVRMAYTC-VXGBXAGGSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.92
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
Cyclohexanecarboxylic acid, 2,2,6-trimethyl-, ethyl ester, (1R,6S)-rel-
CID 11735763
rac-(1R,2S)-2-(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 243779
rel-1,2-Dimethyl (1S,2R)-1,2-cyclohexanedicarboxylate
CID 642993
Dimethyl cyclohexane-1,2-dicarboxylate
CID 286462
Cyclohexanecarboxylic acid, 2,2,6-trimethyl-, ethyl ester, (1R,6R)-rel-
CID 44148952
Dipropyl cyclohexane-1,2-dicarboxylate
CID 348849
Dibutyl cyclohexane-1,2-dicarboxylate
CID 348850
Methyl 1-methylcyclohexanecarboxylate
CID 524785

Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (1S,2S)-1,2-dimethylcyclohexane-1,2-dicarboxylate?
The IUPAC name of trans-dimethyl (1S,2S)-1,2-dimethylcyclohexane-1,2-dicarboxylate (CID 134890040) is trans-dimethyl (1S,2S)-1,2-dimethylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for trans-dimethyl (1S,2S)-1,2-dimethylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for trans-dimethyl (1S,2S)-1,2-dimethylcyclohexane-1,2-dicarboxylate is COC(=O)[C@@]1(C)CCCC[C@]1(C)C(=O)OC.
What is the InChIKey of trans-dimethyl (1S,2S)-1,2-dimethylcyclohexane-1,2-dicarboxylate?
The InChIKey is UQJLKALVRMAYTC-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H20O4/c1-11(9(13)15-3)7-5-6-8-12(11,2)10(14)16-4/h5-8H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of trans-dimethyl (1S,2S)-1,2-dimethylcyclohexane-1,2-dicarboxylate?
trans-dimethyl (1S,2S)-1,2-dimethylcyclohexane-1,2-dicarboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (1S,2S)-1,2-dimethylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 134890040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).