2-[(E)-but-1-enyl]-11-(oxan-2-yloxy)undecan-1-ol

C20H38O3 — CID 11404638

IUPAC2-[(E)-but-1-enyl]-11-(oxan-2-yloxy)undecan-1-ol
SMILESCC/C=C/C(CO)CCCCCCCCCOC1CCCCO1
InChIInChI=1S/C20H38O3/c1-2-3-13-19(18-21)14-9-7-5-4-6-8-11-16-22-20-15-10-12-17-23-20/h3,13,19-21H,2,4-12,14-18H2,1H3/b13-3+
InChIKeyQPEQSMXYALCHCI-QLKAYGNNSA-N
MW326.52 g/mol
LogP5.23
Rot. Bonds14

About 2-[(E)-but-1-enyl]-11-(oxan-2-yloxy)undecan-1-ol

2-[(E)-but-1-enyl]-11-(oxan-2-yloxy)undecan-1-ol (PubChem CID 11404638) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is 2-[(E)-but-1-enyl]-11-(oxan-2-yloxy)undecan-1-ol.

Molecular Properties

Compound Name2-[(E)-but-1-enyl]-11-(oxan-2-yloxy)undecan-1-ol
PubChem CID11404638
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name2-[(E)-but-1-enyl]-11-(oxan-2-yloxy)undecan-1-ol
SMILESCC/C=C/C(CO)CCCCCCCCCOC1CCCCO1
InChIInChI=1S/C20H38O3/c1-2-3-13-19(18-21)14-9-7-5-4-6-8-11-16-22-20-15-10-12-17-23-20/h3,13,19-21H,2,4-12,14-18H2,1H3/b13-3+
InChIKeyQPEQSMXYALCHCI-QLKAYGNNSA-N
XLogP5.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(E)-but-1-enyl]-11-(oxan-2-yloxy)undecan-1-ol?
The IUPAC name of 2-[(E)-but-1-enyl]-11-(oxan-2-yloxy)undecan-1-ol (CID 11404638) is 2-[(E)-but-1-enyl]-11-(oxan-2-yloxy)undecan-1-ol.
What is the SMILES notation for 2-[(E)-but-1-enyl]-11-(oxan-2-yloxy)undecan-1-ol?
The canonical SMILES for 2-[(E)-but-1-enyl]-11-(oxan-2-yloxy)undecan-1-ol is CC/C=C/C(CO)CCCCCCCCCOC1CCCCO1.
What is the InChIKey of 2-[(E)-but-1-enyl]-11-(oxan-2-yloxy)undecan-1-ol?
The InChIKey is QPEQSMXYALCHCI-QLKAYGNNSA-N. The full InChI is InChI=1S/C20H38O3/c1-2-3-13-19(18-21)14-9-7-5-4-6-8-11-16-22-20-15-10-12-17-23-20/h3,13,19-21H,2,4-12,14-18H2,1H3/b13-3+.
What are the key properties of 2-[(E)-but-1-enyl]-11-(oxan-2-yloxy)undecan-1-ol?
2-[(E)-but-1-enyl]-11-(oxan-2-yloxy)undecan-1-ol has a molecular weight of 326.52 g/mol, XLogP of 5.23, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-1-enyl]-11-(oxan-2-yloxy)undecan-1-ol is sourced from PubChem (CID 11404638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).