methyl 5-acetyl-2-methoxycyclohexane-1-carboxylate

C11H18O4 — CID 71192390

IUPACmethyl 5-acetyl-2-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(C(C)=O)CCC1OC
InChIInChI=1S/C11H18O4/c1-7(12)8-4-5-10(14-2)9(6-8)11(13)15-3/h8-10H,4-6H2,1-3H3
InChIKeyCGAXXTCAORFDKC-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.18
Rot. Bonds3

About methyl 5-acetyl-2-methoxycyclohexane-1-carboxylate

methyl 5-acetyl-2-methoxycyclohexane-1-carboxylate (PubChem CID 71192390) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 5-acetyl-2-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-methoxycyclohexane-1-carboxylate
PubChem CID71192390
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 5-acetyl-2-methoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(C(C)=O)CCC1OC
InChIInChI=1S/C11H18O4/c1-7(12)8-4-5-10(14-2)9(6-8)11(13)15-3/h8-10H,4-6H2,1-3H3
InChIKeyCGAXXTCAORFDKC-UHFFFAOYSA-N
XLogP1.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
methyl (1S)-2-methoxycyclopentane-1-carboxylate
CID 59162842
1-(3-methoxycyclopentyl)ethanone
CID 140959253
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
2-methoxycyclobutane-1-carboxylic acid
CID 130021042
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
dimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate
CID 11859526
4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid
CID 23443945
1-[(1S,2S)-2-methoxycyclopropyl]ethanone
CID 134856757

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-methoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 5-acetyl-2-methoxycyclohexane-1-carboxylate (CID 71192390) is methyl 5-acetyl-2-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-methoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-methoxycyclohexane-1-carboxylate is COC(=O)C1CC(C(C)=O)CCC1OC.
What is the InChIKey of methyl 5-acetyl-2-methoxycyclohexane-1-carboxylate?
The InChIKey is CGAXXTCAORFDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-7(12)8-4-5-10(14-2)9(6-8)11(13)15-3/h8-10H,4-6H2,1-3H3.
What are the key properties of methyl 5-acetyl-2-methoxycyclohexane-1-carboxylate?
methyl 5-acetyl-2-methoxycyclohexane-1-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 71192390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).