hexyl 7-(oxiran-2-yl)heptanoate

C15H28O3 — CID 170189676

IUPAChexyl 7-(oxiran-2-yl)heptanoate
SMILESCCCCCCOC(=O)CCCCCCC1CO1
InChIInChI=1S/C15H28O3/c1-2-3-4-9-12-17-15(16)11-8-6-5-7-10-14-13-18-14/h14H,2-13H2,1H3
InChIKeyLFBOBYSHADDIEN-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.85
Rot. Bonds12

About hexyl 7-(oxiran-2-yl)heptanoate

hexyl 7-(oxiran-2-yl)heptanoate (PubChem CID 170189676) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is hexyl 7-(oxiran-2-yl)heptanoate.

Molecular Properties

Compound Namehexyl 7-(oxiran-2-yl)heptanoate
PubChem CID170189676
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Namehexyl 7-(oxiran-2-yl)heptanoate
SMILESCCCCCCOC(=O)CCCCCCC1CO1
InChIInChI=1S/C15H28O3/c1-2-3-4-9-12-17-15(16)11-8-6-5-7-10-14-13-18-14/h14H,2-13H2,1H3
InChIKeyLFBOBYSHADDIEN-UHFFFAOYSA-N
XLogP3.85
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.85
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

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of hexyl 7-(oxiran-2-yl)heptanoate?
The IUPAC name of hexyl 7-(oxiran-2-yl)heptanoate (CID 170189676) is hexyl 7-(oxiran-2-yl)heptanoate.
What is the SMILES notation for hexyl 7-(oxiran-2-yl)heptanoate?
The canonical SMILES for hexyl 7-(oxiran-2-yl)heptanoate is CCCCCCOC(=O)CCCCCCC1CO1.
What is the InChIKey of hexyl 7-(oxiran-2-yl)heptanoate?
The InChIKey is LFBOBYSHADDIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-2-3-4-9-12-17-15(16)11-8-6-5-7-10-14-13-18-14/h14H,2-13H2,1H3.
What are the key properties of hexyl 7-(oxiran-2-yl)heptanoate?
hexyl 7-(oxiran-2-yl)heptanoate has a molecular weight of 256.39 g/mol, XLogP of 3.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 7-(oxiran-2-yl)heptanoate is sourced from PubChem (CID 170189676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).