cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate

C14H24O3 — CID 10977574

IUPACcis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCCC(C)(C)[C@H]1CCC=O
InChIInChI=1S/C14H24O3/c1-13(2)8-6-9-14(3,12(16)17-4)11(13)7-5-10-15/h10-11H,5-9H2,1-4H3/t11-,14-/m1/s1
InChIKeySURMSNBJHUSSBY-BXUZGUMPSA-N
MW240.34 g/mol
LogP2.97
Rot. Bonds4

About cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate

cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate (PubChem CID 10977574) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate
PubChem CID10977574
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namecis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCCC(C)(C)[C@H]1CCC=O
InChIInChI=1S/C14H24O3/c1-13(2)8-6-9-14(3,12(16)17-4)11(13)7-5-10-15/h10-11H,5-9H2,1-4H3/t11-,14-/m1/s1
InChIKeySURMSNBJHUSSBY-BXUZGUMPSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate
CID 10945512
trans-methyl (1S,2R)-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 126686787
methyl (1R)-1,3-dimethyl-2-(2-oxoethyl)-3-(2-oxo-4-propan-2-ylcyclohexyl)cyclohexane-1-carboxylate
CID 5315016
methyl 2-(3-oxopropyl)pyrrolidine-2-carboxylate
CID 88978022
methyl 1-ethyl-2,2-dimethylcyclopropane-1-carboxylate
CID 116842789
methyl 2-[2,2-dimethyl-3-(3-oxopropyl)cyclopropyl]acetate
CID 88797661
3-(2,2-dimethyl-6-oxocyclohexyl)propanal
CID 90093307
methyl (1S,4aR,5R,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162959988
[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl] formate
CID 11139240
methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471
methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11806001
methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 59678403

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate (CID 10977574) is cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate is COC(=O)[C@]1(C)CCCC(C)(C)[C@H]1CCC=O.
What is the InChIKey of cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate?
The InChIKey is SURMSNBJHUSSBY-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H24O3/c1-13(2)8-6-9-14(3,12(16)17-4)11(13)7-5-10-15/h10-11H,5-9H2,1-4H3/t11-,14-/m1/s1.
What are the key properties of cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate?
cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate has a molecular weight of 240.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-1,3,3-trimethyl-2-(3-oxopropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 10977574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).