cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate

C16H26O3 — CID 98119844

IUPACcis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate
SMILESC[C@@H]1CCC[C@H](C(=O)OC(=O)[C@@H]2CCC[C@H](C)C2)C1
InChIInChI=1S/C16H26O3/c1-11-5-3-7-13(9-11)15(17)19-16(18)14-8-4-6-12(2)10-14/h11-14H,3-10H2,1-2H3/t11-,12+,13+,14-
InChIKeyKYKCBFSCRHKEOM-LVEBTZEWSA-N
MW266.38 g/mol
LogP3.71
Rot. Bonds2

About cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate

cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate (PubChem CID 98119844) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate
PubChem CID98119844
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namecis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate
SMILESC[C@@H]1CCC[C@H](C(=O)OC(=O)[C@@H]2CCC[C@H](C)C2)C1
InChIInChI=1S/C16H26O3/c1-11-5-3-7-13(9-11)15(17)19-16(18)14-8-4-6-12(2)10-14/h11-14H,3-10H2,1-2H3/t11-,12+,13+,14-
InChIKeyKYKCBFSCRHKEOM-LVEBTZEWSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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
methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate
CID 165044435
cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate
CID 125113199
2-trimethylsilylethyl 3-methylcyclohexane-1-carboxylate
CID 59599392
2-[3-(2-carboxycyclohexanecarbonyl)oxycarbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 155369817
3-[2-(3-methylcyclohexanecarbonyl)oxyethyl]cyclohexane-1-carboxylic acid
CID 167106640
(3-methylcyclohexyl) 3-aminocyclopentane-1-carboxylate
CID 66031402
2-amino-1-(3-methylcyclohexyl)ethanone
CID 116548396
6-bicyclo[3.1.0]hexanyl-(3-methylcyclohexyl)methanone
CID 114976402
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230

Frequently Asked Questions

What is the IUPAC name of cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate?
The IUPAC name of cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate (CID 98119844) is cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate?
The canonical SMILES for cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate is C[C@@H]1CCC[C@H](C(=O)OC(=O)[C@@H]2CCC[C@H](C)C2)C1.
What is the InChIKey of cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate?
The InChIKey is KYKCBFSCRHKEOM-LVEBTZEWSA-N. The full InChI is InChI=1S/C16H26O3/c1-11-5-3-7-13(9-11)15(17)19-16(18)14-8-4-6-12(2)10-14/h11-14H,3-10H2,1-2H3/t11-,12+,13+,14-.
What are the key properties of cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate?
cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 98119844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).