trans-methyl (1R,3S)-1,3-dimethylcyclohexane-1-carboxylate

C10H18O2 — CID 56842493

IUPACtrans-methyl (1R,3S)-1,3-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@H](C)C1
InChIInChI=1S/C10H18O2/c1-8-5-4-6-10(2,7-8)9(11)12-3/h8H,4-7H2,1-3H3/t8-,10+/m0/s1
InChIKeyNOUTXABQGMIWME-WCBMZHEXSA-N
MW170.25 g/mol
LogP2.38
Rot. Bonds1

About trans-methyl (1R,3S)-1,3-dimethylcyclohexane-1-carboxylate

trans-methyl (1R,3S)-1,3-dimethylcyclohexane-1-carboxylate (PubChem CID 56842493) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is trans-methyl (1R,3S)-1,3-dimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3S)-1,3-dimethylcyclohexane-1-carboxylate
PubChem CID56842493
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nametrans-methyl (1R,3S)-1,3-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@H](C)C1
InChIInChI=1S/C10H18O2/c1-8-5-4-6-10(2,7-8)9(11)12-3/h8H,4-7H2,1-3H3/t8-,10+/m0/s1
InChIKeyNOUTXABQGMIWME-WCBMZHEXSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl cyclohexanoate
CID 18686
Methyl cyclohexanecarboxylate
CID 20748
Ethyl cyclohexane propionate
CID 61466
Dimethyl 1,4-cyclohexanedicarboxylate
CID 7198
Ethyl cyclohexylacetate
CID 21595
Ethyl 2-cyclohexylpropionate
CID 160641
Cyclohexanecarboxylic acid, 2,2,6-trimethyl-, ethyl ester, (1R,6S)-rel-
CID 11735763
Cyclohexanecarboxylic acid, 4-methyl-, methyl ester
CID 170993
Cyclohexanecarboxylic acid, 3-methyl-, methyl ester, (1R,3S)-rel-
CID 91799283
Methyl 3-methylcyclohexanecarboxylate
CID 21259590
Methyl 6-methyloctanoate
CID 523245
Methyl 1,4-dimethylcyclohexane-1-carboxylate
CID 23513561

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3S)-1,3-dimethylcyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3S)-1,3-dimethylcyclohexane-1-carboxylate (CID 56842493) is trans-methyl (1R,3S)-1,3-dimethylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3S)-1,3-dimethylcyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3S)-1,3-dimethylcyclohexane-1-carboxylate is COC(=O)[C@]1(C)CCC[C@H](C)C1.
What is the InChIKey of trans-methyl (1R,3S)-1,3-dimethylcyclohexane-1-carboxylate?
The InChIKey is NOUTXABQGMIWME-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H18O2/c1-8-5-4-6-10(2,7-8)9(11)12-3/h8H,4-7H2,1-3H3/t8-,10+/m0/s1.
What are the key properties of trans-methyl (1R,3S)-1,3-dimethylcyclohexane-1-carboxylate?
trans-methyl (1R,3S)-1,3-dimethylcyclohexane-1-carboxylate has a molecular weight of 170.25 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3S)-1,3-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 56842493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).