2-dodecoxyethyl octadecanoate

C32H64O3 — CID 23042460

IUPAC2-dodecoxyethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCOCCCCCCCCCCCC
InChIInChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32(33)35-31-30-34-29-27-25-23-21-14-12-10-8-6-4-2/h3-31H2,1-2H3
InChIKeyPVIDXYZWYMELEH-UHFFFAOYSA-N
MW496.86 g/mol
LogP10.73
Rot. Bonds30

About 2-dodecoxyethyl octadecanoate

2-dodecoxyethyl octadecanoate (PubChem CID 23042460) has the molecular formula C32H64O3 and a molecular weight of 496.86 g/mol. Its IUPAC name is 2-dodecoxyethyl octadecanoate.

Molecular Properties

Compound Name2-dodecoxyethyl octadecanoate
PubChem CID23042460
Molecular FormulaC32H64O3
Molecular Weight496.86 g/mol
Exact Mass496.49
IUPAC Name2-dodecoxyethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCOCCCCCCCCCCCC
InChIInChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32(33)35-31-30-34-29-27-25-23-21-14-12-10-8-6-4-2/h3-31H2,1-2H3
InChIKeyPVIDXYZWYMELEH-UHFFFAOYSA-N
XLogP10.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.86
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
2-(2-butoxyethoxy)ethyl octadecanoate
CID 3022830
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642
2-(2-heptadecanoyloxyethoxy)ethyl heptadecanoate
CID 102240292
2-butoxyethyl octadecanoate;butyl octadecanoate
CID 162130096
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxyethyl octadecanoate?
The IUPAC name of 2-dodecoxyethyl octadecanoate (CID 23042460) is 2-dodecoxyethyl octadecanoate.
What is the SMILES notation for 2-dodecoxyethyl octadecanoate?
The canonical SMILES for 2-dodecoxyethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCOCCCCCCCCCCCC.
What is the InChIKey of 2-dodecoxyethyl octadecanoate?
The InChIKey is PVIDXYZWYMELEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O3/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32(33)35-31-30-34-29-27-25-23-21-14-12-10-8-6-4-2/h3-31H2,1-2H3.
What are the key properties of 2-dodecoxyethyl octadecanoate?
2-dodecoxyethyl octadecanoate has a molecular weight of 496.86 g/mol, XLogP of 10.73, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxyethyl octadecanoate is sourced from PubChem (CID 23042460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).