7-ethylhexadecyl hexanoate

C24H48O2 — CID 141147025

IUPAC7-ethylhexadecyl hexanoate
SMILESCCCCCCCCCC(CC)CCCCCCOC(=O)CCCCC
InChIInChI=1S/C24H48O2/c1-4-7-9-10-11-12-16-19-23(6-3)20-17-13-14-18-22-26-24(25)21-15-8-5-2/h23H,4-22H2,1-3H3
InChIKeyVJKTXDOCUFXWMZ-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.23
Rot. Bonds20

About 7-ethylhexadecyl hexanoate

7-ethylhexadecyl hexanoate (PubChem CID 141147025) has the molecular formula C24H48O2 and a molecular weight of 368.65 g/mol. Its IUPAC name is 7-ethylhexadecyl hexanoate.

Molecular Properties

Compound Name7-ethylhexadecyl hexanoate
PubChem CID141147025
Molecular FormulaC24H48O2
Molecular Weight368.65 g/mol
Exact Mass368.37
IUPAC Name7-ethylhexadecyl hexanoate
SMILESCCCCCCCCCC(CC)CCCCCCOC(=O)CCCCC
InChIInChI=1S/C24H48O2/c1-4-7-9-10-11-12-16-19-23(6-3)20-17-13-14-18-22-26-24(25)21-15-8-5-2/h23H,4-22H2,1-3H3
InChIKeyVJKTXDOCUFXWMZ-UHFFFAOYSA-N
XLogP8.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dioctyl 4-ethyloctadecanedioate
CID 87117289
dioctyl 3-ethyltridecanedioate
CID 87117223
6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(8-ethyldodecanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88882594
bis(4-methylpentyl) 4-ethylnonadecanedioate;diheptyl 4-ethylnonadecanedioate
CID 89462623
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
dibutyl 3-ethyltridecanedioate
CID 87116234
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
CID 122647751
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890

Frequently Asked Questions

What is the IUPAC name of 7-ethylhexadecyl hexanoate?
The IUPAC name of 7-ethylhexadecyl hexanoate (CID 141147025) is 7-ethylhexadecyl hexanoate.
What is the SMILES notation for 7-ethylhexadecyl hexanoate?
The canonical SMILES for 7-ethylhexadecyl hexanoate is CCCCCCCCCC(CC)CCCCCCOC(=O)CCCCC.
What is the InChIKey of 7-ethylhexadecyl hexanoate?
The InChIKey is VJKTXDOCUFXWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2/c1-4-7-9-10-11-12-16-19-23(6-3)20-17-13-14-18-22-26-24(25)21-15-8-5-2/h23H,4-22H2,1-3H3.
What are the key properties of 7-ethylhexadecyl hexanoate?
7-ethylhexadecyl hexanoate has a molecular weight of 368.65 g/mol, XLogP of 8.23, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylhexadecyl hexanoate is sourced from PubChem (CID 141147025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).