(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate

C15H26O3 — CID 141017018

IUPAC(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate
SMILESCCCCCCC(=O)OCC1CCC2OC2C1C
InChIInChI=1S/C15H26O3/c1-3-4-5-6-7-14(16)17-10-12-8-9-13-15(18-13)11(12)2/h11-13,15H,3-10H2,1-2H3
InChIKeyFNEUPMAQXXDCQH-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.31
Rot. Bonds7

About (2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate

(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate (PubChem CID 141017018) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate.

Molecular Properties

Compound Name(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate
PubChem CID141017018
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate
SMILESCCCCCCC(=O)OCC1CCC2OC2C1C
InChIInChI=1S/C15H26O3/c1-3-4-5-6-7-14(16)17-10-12-8-9-13-15(18-13)11(12)2/h11-13,15H,3-10H2,1-2H3
InChIKeyFNEUPMAQXXDCQH-UHFFFAOYSA-N
XLogP3.31
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298144
bis(7-oxabicyclo[4.1.0]heptan-2-ylmethyl) hexanedioate
CID 54055947
[4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate
CID 59735654
[2-octanoyloxy-3-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 102393975
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
cyclobutylmethyl octanoate
CID 176885511
cycloheptylmethyl tridecanoate
CID 54548120
cycloheptylmethyl hexanoate
CID 54549126
[(3R,4R)-4-[[(Z)-octadec-9-enoyl]oxymethyl]pyrrolidin-3-yl]methyl (Z)-octadec-9-enoate
CID 71293137
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
CID 177453546
[3-(sulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl pentanoate
CID 57238573

Frequently Asked Questions

What is the IUPAC name of (2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate?
The IUPAC name of (2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate (CID 141017018) is (2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate.
What is the SMILES notation for (2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate?
The canonical SMILES for (2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate is CCCCCCC(=O)OCC1CCC2OC2C1C.
What is the InChIKey of (2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate?
The InChIKey is FNEUPMAQXXDCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-3-4-5-6-7-14(16)17-10-12-8-9-13-15(18-13)11(12)2/h11-13,15H,3-10H2,1-2H3.
What are the key properties of (2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate?
(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate has a molecular weight of 254.37 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl heptanoate is sourced from PubChem (CID 141017018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).