[3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate

C17H28O4 — CID 143870010

IUPAC[3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate
SMILESCC(=O)OCC1CCC(C2CCCCC2COC(C)=O)C1
InChIInChI=1S/C17H28O4/c1-12(18)20-10-14-7-8-15(9-14)17-6-4-3-5-16(17)11-21-13(2)19/h14-17H,3-11H2,1-2H3
InChIKeyJAVJREBMMXQICP-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.34
Rot. Bonds5

About [3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate

[3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate (PubChem CID 143870010) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate.

Molecular Properties

Compound Name[3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate
PubChem CID143870010
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate
SMILESCC(=O)OCC1CCC(C2CCCCC2COC(C)=O)C1
InChIInChI=1S/C17H28O4/c1-12(18)20-10-14-7-8-15(9-14)17-6-4-3-5-16(17)11-21-13(2)19/h14-17H,3-11H2,1-2H3
InChIKeyJAVJREBMMXQICP-UHFFFAOYSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,7S)-4-tricyclo[5.2.1.02,6]decanyl]methyl acetate
CID 121494090
cyclopropylmethyl acetate
CID 538333
(3-carbamoylcyclopentyl)methyl acetate
CID 517718
trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid
CID 139948026
[(1R,2S)-2-hydroxycyclopentyl]methyl acetate
CID 10986511
[(1S,2S)-2-ethylcyclopentyl]methyl acetate
CID 91697713
ethane;(4-methylcyclohexyl)methyl acetate
CID 144507702
azetidin-3-ylmethyl acetate
CID 66592470
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
[(3S)-piperidin-3-yl]methyl acetate
CID 11194466
[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl acetate
CID 134129812
bis(2-(2-ethoxyethoxy)ethyl acetate);tricyclo[5.2.1.02,6]decane
CID 159910299

Frequently Asked Questions

What is the IUPAC name of [3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate?
The IUPAC name of [3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate (CID 143870010) is [3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate.
What is the SMILES notation for [3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate?
The canonical SMILES for [3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate is CC(=O)OCC1CCC(C2CCCCC2COC(C)=O)C1.
What is the InChIKey of [3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate?
The InChIKey is JAVJREBMMXQICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-12(18)20-10-14-7-8-15(9-14)17-6-4-3-5-16(17)11-21-13(2)19/h14-17H,3-11H2,1-2H3.
What are the key properties of [3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate?
[3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate has a molecular weight of 296.41 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(acetyloxymethyl)cyclohexyl]cyclopentyl]methyl acetate is sourced from PubChem (CID 143870010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).