(2-hexadecoxy-2-oxoethyl) hexanoate

C24H46O4 — CID 146318627

IUPAC(2-hexadecoxy-2-oxoethyl) hexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)COC(=O)CCCCC
InChIInChI=1S/C24H46O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-27-24(26)22-28-23(25)20-18-6-4-2/h3-22H2,1-2H3
InChIKeyPBNLFDDHVBPAGP-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.13
Rot. Bonds21

About (2-hexadecoxy-2-oxoethyl) hexanoate

(2-hexadecoxy-2-oxoethyl) hexanoate (PubChem CID 146318627) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is (2-hexadecoxy-2-oxoethyl) hexanoate.

Molecular Properties

Compound Name(2-hexadecoxy-2-oxoethyl) hexanoate
PubChem CID146318627
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name(2-hexadecoxy-2-oxoethyl) hexanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)COC(=O)CCCCC
InChIInChI=1S/C24H46O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-27-24(26)22-28-23(25)20-18-6-4-2/h3-22H2,1-2H3
InChIKeyPBNLFDDHVBPAGP-UHFFFAOYSA-N
XLogP7.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.13
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 (2-hexadecoxy-2-oxoethyl) hexanoate?
The IUPAC name of (2-hexadecoxy-2-oxoethyl) hexanoate (CID 146318627) is (2-hexadecoxy-2-oxoethyl) hexanoate.
What is the SMILES notation for (2-hexadecoxy-2-oxoethyl) hexanoate?
The canonical SMILES for (2-hexadecoxy-2-oxoethyl) hexanoate is CCCCCCCCCCCCCCCCOC(=O)COC(=O)CCCCC.
What is the InChIKey of (2-hexadecoxy-2-oxoethyl) hexanoate?
The InChIKey is PBNLFDDHVBPAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-27-24(26)22-28-23(25)20-18-6-4-2/h3-22H2,1-2H3.
What are the key properties of (2-hexadecoxy-2-oxoethyl) hexanoate?
(2-hexadecoxy-2-oxoethyl) hexanoate has a molecular weight of 398.63 g/mol, XLogP of 7.13, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexadecoxy-2-oxoethyl) hexanoate is sourced from PubChem (CID 146318627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).