ethyl hexanoate;icosan-9-ol

C28H58O3 — CID 170307384

IUPACethyl hexanoate;icosan-9-ol
SMILESCCCCCC(=O)OCC.CCCCCCCCCCCC(O)CCCCCCCC
InChIInChI=1S/C20H42O.C8H16O2/c1-3-5-7-9-11-12-13-15-17-19-20(21)18-16-14-10-8-6-4-2;1-3-5-6-7-8(9)10-4-2/h20-21H,3-19H2,1-2H3;3-7H2,1-2H3
InChIKeyYQBVAFHHOTZJLF-UHFFFAOYSA-N
MW442.77 g/mol
LogP9.15
Rot. Bonds22

About ethyl hexanoate;icosan-9-ol

ethyl hexanoate;icosan-9-ol (PubChem CID 170307384) has the molecular formula C28H58O3 and a molecular weight of 442.77 g/mol. Its IUPAC name is ethyl hexanoate;icosan-9-ol.

Molecular Properties

Compound Nameethyl hexanoate;icosan-9-ol
PubChem CID170307384
Molecular FormulaC28H58O3
Molecular Weight442.77 g/mol
Exact Mass442.44
IUPAC Nameethyl hexanoate;icosan-9-ol
SMILESCCCCCC(=O)OCC.CCCCCCCCCCCC(O)CCCCCCCC
InChIInChI=1S/C20H42O.C8H16O2/c1-3-5-7-9-11-12-13-15-17-19-20(21)18-16-14-10-8-6-4-2;1-3-5-6-7-8(9)10-4-2/h20-21H,3-19H2,1-2H3;3-7H2,1-2H3
InChIKeyYQBVAFHHOTZJLF-UHFFFAOYSA-N
XLogP9.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl 5-hydroxyhexadecanoate
CID 171612820
ethyl (5R)-5-hydroxynonanoate
CID 118890324
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
[(12R)-12-hydroxyoctadecyl] docosanoate
CID 98048529
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599
dotriacontyl 12-hydroxyoctadecanoate
CID 139650763
12-hydroxyoctadecyl octadecanoate
CID 87534486
octadecyl 13-hydroxyoctadecanoate
CID 139650754
octahexacontyl 12-hydroxyoctadecanoate
CID 177467118
ethyl 6-pentylpentadecanoate
CID 86165388
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of ethyl hexanoate;icosan-9-ol?
The IUPAC name of ethyl hexanoate;icosan-9-ol (CID 170307384) is ethyl hexanoate;icosan-9-ol.
What is the SMILES notation for ethyl hexanoate;icosan-9-ol?
The canonical SMILES for ethyl hexanoate;icosan-9-ol is CCCCCC(=O)OCC.CCCCCCCCCCCC(O)CCCCCCCC.
What is the InChIKey of ethyl hexanoate;icosan-9-ol?
The InChIKey is YQBVAFHHOTZJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O.C8H16O2/c1-3-5-7-9-11-12-13-15-17-19-20(21)18-16-14-10-8-6-4-2;1-3-5-6-7-8(9)10-4-2/h20-21H,3-19H2,1-2H3;3-7H2,1-2H3.
What are the key properties of ethyl hexanoate;icosan-9-ol?
ethyl hexanoate;icosan-9-ol has a molecular weight of 442.77 g/mol, XLogP of 9.15, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hexanoate;icosan-9-ol is sourced from PubChem (CID 170307384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).