[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate

C14H24O4 — CID 147929814

IUPAC[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCCC(=O)OC1(C)CCCCC1
InChIInChI=1S/C14H24O4/c1-11(2)13(16)17-10-7-12(15)18-14(3)8-5-4-6-9-14/h11H,4-10H2,1-3H3
InChIKeyIJQPUDOYTLPWMY-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.84
Rot. Bonds5

About [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate

[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate (PubChem CID 147929814) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate
PubChem CID147929814
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCCC(=O)OC1(C)CCCCC1
InChIInChI=1S/C14H24O4/c1-11(2)13(16)17-10-7-12(15)18-14(3)8-5-4-6-9-14/h11H,4-10H2,1-3H3
InChIKeyIJQPUDOYTLPWMY-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methylcyclohexyl) 3-iodopropanoate
CID 134285867
[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70888829
1-O-methyl 4-O-(1-methylcyclopentyl) butanedioate
CID 177097528
(3-ethoxy-3-oxopropyl) 2-methylpropanoate
CID 59093040
3-(1-methylcyclopentyl)oxy-3-oxopropanoic acid
CID 170442705
bis(1-methylcyclohexyl) oxalate
CID 154101354
1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate
CID 18731139
(1-methylcyclopentyl) 2-methylpropyl carbonate
CID 54223354
3-[3-(1-methylcyclopentyl)oxy-3-oxopropyl]sulfanylpropanoic acid
CID 69279413
methyl (1-methylcycloheptyl) carbonate
CID 172553116
2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate
CID 155650708
(1-methylcyclohexyl) 2,3,3-trimethylpentanoate
CID 123317170

Frequently Asked Questions

What is the IUPAC name of [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate?
The IUPAC name of [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate (CID 147929814) is [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate.
What is the SMILES notation for [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate?
The canonical SMILES for [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate is CC(C)C(=O)OCCC(=O)OC1(C)CCCCC1.
What is the InChIKey of [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate?
The InChIKey is IJQPUDOYTLPWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-11(2)13(16)17-10-7-12(15)18-14(3)8-5-4-6-9-14/h11H,4-10H2,1-3H3.
What are the key properties of [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate?
[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate has a molecular weight of 256.34 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-methylpropanoate is sourced from PubChem (CID 147929814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).