2-hexadecoxyethanol;2-[(E)-octadec-9-enoxy]ethanol

C38H78O4 — CID 6444328

IUPAC2-hexadecoxyethanol;2-[(E)-octadec-9-enoxy]ethanol
SMILESCCCCCCCC/C=C/CCCCCCCCOCCO.CCCCCCCCCCCCCCCCOCCO
InChIInChI=1S/C20H40O2.C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19/h9-10,21H,2-8,11-20H2,1H3;19H,2-18H2,1H3/b10-9+;
InChIKeyATGBQPXOROALEJ-RRABGKBLSA-N
MW599.04 g/mol
LogP11.51
Rot. Bonds35

About 2-hexadecoxyethanol;2-[(E)-octadec-9-enoxy]ethanol

2-hexadecoxyethanol;2-[(E)-octadec-9-enoxy]ethanol (PubChem CID 6444328) has the molecular formula C38H78O4 and a molecular weight of 599.04 g/mol. Its IUPAC name is 2-hexadecoxyethanol;2-[(E)-octadec-9-enoxy]ethanol.

Molecular Properties

Compound Name2-hexadecoxyethanol;2-[(E)-octadec-9-enoxy]ethanol
PubChem CID6444328
Molecular FormulaC38H78O4
Molecular Weight599.04 g/mol
Exact Mass598.59
IUPAC Name2-hexadecoxyethanol;2-[(E)-octadec-9-enoxy]ethanol
SMILESCCCCCCCC/C=C/CCCCCCCCOCCO.CCCCCCCCCCCCCCCCOCCO
InChIInChI=1S/C20H40O2.C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19/h9-10,21H,2-8,11-20H2,1H3;19H,2-18H2,1H3/b10-9+;
InChIKeyATGBQPXOROALEJ-RRABGKBLSA-N
XLogP11.51
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.04
LogP ≤ 511.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexadecoxyethanol;2-[(E)-octadec-9-enoxy]ethanol?
The IUPAC name of 2-hexadecoxyethanol;2-[(E)-octadec-9-enoxy]ethanol (CID 6444328) is 2-hexadecoxyethanol;2-[(E)-octadec-9-enoxy]ethanol.
What is the SMILES notation for 2-hexadecoxyethanol;2-[(E)-octadec-9-enoxy]ethanol?
The canonical SMILES for 2-hexadecoxyethanol;2-[(E)-octadec-9-enoxy]ethanol is CCCCCCCC/C=C/CCCCCCCCOCCO.CCCCCCCCCCCCCCCCOCCO.
What is the InChIKey of 2-hexadecoxyethanol;2-[(E)-octadec-9-enoxy]ethanol?
The InChIKey is ATGBQPXOROALEJ-RRABGKBLSA-N. The full InChI is InChI=1S/C20H40O2.C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19/h9-10,21H,2-8,11-20H2,1H3;19H,2-18H2,1H3/b10-9+;.
What are the key properties of 2-hexadecoxyethanol;2-[(E)-octadec-9-enoxy]ethanol?
2-hexadecoxyethanol;2-[(E)-octadec-9-enoxy]ethanol has a molecular weight of 599.04 g/mol, XLogP of 11.51, 35 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecoxyethanol;2-[(E)-octadec-9-enoxy]ethanol is sourced from PubChem (CID 6444328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).