[4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate

C18H30O5 — CID 59735654

IUPAC[4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate
SMILESCCCCC(=O)OCC1CC2OC2CC1COC(=O)CCCC
InChIInChI=1S/C18H30O5/c1-3-5-7-17(19)21-11-13-9-15-16(23-15)10-14(13)12-22-18(20)8-6-4-2/h13-16H,3-12H2,1-2H3
InChIKeyGUGNMOTVHJUZHK-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.25
Rot. Bonds10

About [4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate

[4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate (PubChem CID 59735654) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is [4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate.

Molecular Properties

Compound Name[4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate
PubChem CID59735654
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name[4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate
SMILESCCCCC(=O)OCC1CC2OC2CC1COC(=O)CCCC
InChIInChI=1S/C18H30O5/c1-3-5-7-17(19)21-11-13-9-15-16(23-15)10-14(13)12-22-18(20)8-6-4-2/h13-16H,3-12H2,1-2H3
InChIKeyGUGNMOTVHJUZHK-UHFFFAOYSA-N
XLogP3.25
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-6-oxohexanoic acid
CID 54365530
[3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate
CID 57238573
[4-(pentanoyloxymethyl)cyclohexyl]methyl pentanoate
CID 101298142
[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298144
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate
CID 141017018
[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
CID 118183523
1-O-[[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 6-O-[[(1R,3S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] hexanedioate
CID 98097153
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
CID 177453546
4-O-[4-(4-nonoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl] 3-O-nonyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310635
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918

Frequently Asked Questions

What is the IUPAC name of [4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate?
The IUPAC name of [4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate (CID 59735654) is [4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate.
What is the SMILES notation for [4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate?
The canonical SMILES for [4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate is CCCCC(=O)OCC1CC2OC2CC1COC(=O)CCCC.
What is the InChIKey of [4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate?
The InChIKey is GUGNMOTVHJUZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-3-5-7-17(19)21-11-13-9-15-16(23-15)10-14(13)12-22-18(20)8-6-4-2/h13-16H,3-12H2,1-2H3.
What are the key properties of [4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate?
[4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate has a molecular weight of 326.43 g/mol, XLogP of 3.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate is sourced from PubChem (CID 59735654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).