4-butanoyloxybutyl heptanoate

C15H28O4 — CID 176849500

IUPAC4-butanoyloxybutyl heptanoate
SMILESCCCCCCC(=O)OCCCCOC(=O)CCC
InChIInChI=1S/C15H28O4/c1-3-5-6-7-11-15(17)19-13-9-8-12-18-14(16)10-4-2/h3-13H2,1-2H3
InChIKeyACWKUVVICHXICJ-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.62
Rot. Bonds12

About 4-butanoyloxybutyl heptanoate

4-butanoyloxybutyl heptanoate (PubChem CID 176849500) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 4-butanoyloxybutyl heptanoate.

Molecular Properties

Compound Name4-butanoyloxybutyl heptanoate
PubChem CID176849500
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name4-butanoyloxybutyl heptanoate
SMILESCCCCCCC(=O)OCCCCOC(=O)CCC
InChIInChI=1S/C15H28O4/c1-3-5-6-7-11-15(17)19-13-9-8-12-18-14(16)10-4-2/h3-13H2,1-2H3
InChIKeyACWKUVVICHXICJ-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-butanoyloxybutyl heptanoate?
The IUPAC name of 4-butanoyloxybutyl heptanoate (CID 176849500) is 4-butanoyloxybutyl heptanoate.
What is the SMILES notation for 4-butanoyloxybutyl heptanoate?
The canonical SMILES for 4-butanoyloxybutyl heptanoate is CCCCCCC(=O)OCCCCOC(=O)CCC.
What is the InChIKey of 4-butanoyloxybutyl heptanoate?
The InChIKey is ACWKUVVICHXICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-3-5-6-7-11-15(17)19-13-9-8-12-18-14(16)10-4-2/h3-13H2,1-2H3.
What are the key properties of 4-butanoyloxybutyl heptanoate?
4-butanoyloxybutyl heptanoate has a molecular weight of 272.38 g/mol, XLogP of 3.62, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyloxybutyl heptanoate is sourced from PubChem (CID 176849500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).