cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate

C15H26O4 — CID 10945512

IUPACcis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate
SMILESCOC(=O)CC[C@@H]1C(C)(C)CCC[C@@]1(C)C(=O)OC
InChIInChI=1S/C15H26O4/c1-14(2)9-6-10-15(3,13(17)19-5)11(14)7-8-12(16)18-4/h11H,6-10H2,1-5H3/t11-,15-/m1/s1
InChIKeyCWPUNPKBLKZILT-IAQYHMDHSA-N
MW270.37 g/mol
LogP2.95
Rot. Bonds4

About cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate

cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate (PubChem CID 10945512) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate
PubChem CID10945512
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namecis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate
SMILESCOC(=O)CC[C@@H]1C(C)(C)CCC[C@@]1(C)C(=O)OC
InChIInChI=1S/C15H26O4/c1-14(2)9-6-10-15(3,13(17)19-5)11(14)7-8-12(16)18-4/h11H,6-10H2,1-5H3/t11-,15-/m1/s1
InChIKeyCWPUNPKBLKZILT-IAQYHMDHSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate
CID 10977574
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid
CID 544166
[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate
CID 11139240
methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate
CID 15883124
methyl 1-ethyl-2,2-dimethylcyclopropane-1-carboxylate
CID 116842789
1-O-methyl 4-O-(1-methylcyclopentyl) butanedioate
CID 177097528
4-hydroxy-4-methyl-1-[1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]hex-5-en-1-one
CID 73193179
[(4aR,5S,8aS)-5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methylmercury;acetic acid
CID 10875464
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methylpent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10903245
methyl 3-[4-hydroxy-3,5-bis(1-methylcyclohexyl)cyclohexyl]propanoate
CID 18739620
methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134970540

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate (CID 10945512) is cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate is COC(=O)CC[C@@H]1C(C)(C)CCC[C@@]1(C)C(=O)OC.
What is the InChIKey of cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate?
The InChIKey is CWPUNPKBLKZILT-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H26O4/c1-14(2)9-6-10-15(3,13(17)19-5)11(14)7-8-12(16)18-4/h11H,6-10H2,1-5H3/t11-,15-/m1/s1.
What are the key properties of cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate?
cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 10945512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).