cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate

C12H20O4 — CID 6542164

IUPACcis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@](C)(C(=O)OC)C1(C)C
InChIInChI=1S/C12H20O4/c1-11(2)8(9(13)15-4)6-7-12(11,3)10(14)16-5/h8H,6-7H2,1-5H3/t8-,12-/m1/s1
InChIKeyJTQKJWYDOXYYBH-PRHODGIISA-N
MW228.29 g/mol
LogP1.77
Rot. Bonds2

About cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate

cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate (PubChem CID 6542164) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
PubChem CID6542164
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namecis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@](C)(C(=O)OC)C1(C)C
InChIInChI=1S/C12H20O4/c1-11(2)8(9(13)15-4)6-7-12(11,3)10(14)16-5/h8H,6-7H2,1-5H3/t8-,12-/m1/s1
InChIKeyJTQKJWYDOXYYBH-PRHODGIISA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate
CID 158862340
1,2,2-trimethylcyclopentane-1,3-dicarboperoxoic acid
CID 13092881
cis-methyl (1S,3R)-3-amino-2,2,3-trimethylcyclopentane-1-carboxylate
CID 10986985
methyl 3-methoxy-2,2,3-trimethylcyclopentane-1-carboxylate
CID 58476988
N'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 173073537
cis-methyl (1R,3R)-3-[N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2,3-trimethylcyclopentane-1-carboxylate
CID 7159280
3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid
CID 67442387
2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 5287145
dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541
methyl (1R)-2,2-dimethoxycyclobutane-1-carboxylate
CID 124705910
trans-tert-butyl (1R,3S)-1,2,2-trimethyl-3-(methylcarbamoyl)cyclopentane-1-carboxylate
CID 163987470
trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 100933944

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The IUPAC name of cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate (CID 6542164) is cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate.
What is the SMILES notation for cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The canonical SMILES for cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate is COC(=O)[C@H]1CC[C@](C)(C(=O)OC)C1(C)C.
What is the InChIKey of cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
The InChIKey is JTQKJWYDOXYYBH-PRHODGIISA-N. The full InChI is InChI=1S/C12H20O4/c1-11(2)8(9(13)15-4)6-7-12(11,3)10(14)16-5/h8H,6-7H2,1-5H3/t8-,12-/m1/s1.
What are the key properties of cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate?
cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 6542164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).