(1E)-9,9-diethoxycyclohexadecene

C20H38O2 — CID 21245423

IUPAC(1E)-9,9-diethoxycyclohexadecene
SMILESCCOC1(OCC)CCCCCC/C=C/CCCCCCC1
InChIInChI=1S/C20H38O2/c1-3-21-20(22-4-2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-20/h5-6H,3-4,7-19H2,1-2H3/b6-5+
InChIKeyRDKUBMJDTWOZNK-AATRIKPKSA-N
MW310.52 g/mol
LogP6.40
Rot. Bonds4

About (1E)-9,9-diethoxycyclohexadecene

(1E)-9,9-diethoxycyclohexadecene (PubChem CID 21245423) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is (1E)-9,9-diethoxycyclohexadecene.

Molecular Properties

Compound Name(1E)-9,9-diethoxycyclohexadecene
PubChem CID21245423
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name(1E)-9,9-diethoxycyclohexadecene
SMILESCCOC1(OCC)CCCCCC/C=C/CCCCCCC1
InChIInChI=1S/C20H38O2/c1-3-21-20(22-4-2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-20/h5-6H,3-4,7-19H2,1-2H3/b6-5+
InChIKeyRDKUBMJDTWOZNK-AATRIKPKSA-N
XLogP6.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-9,9-diethoxycyclohexadecene?
The IUPAC name of (1E)-9,9-diethoxycyclohexadecene (CID 21245423) is (1E)-9,9-diethoxycyclohexadecene.
What is the SMILES notation for (1E)-9,9-diethoxycyclohexadecene?
The canonical SMILES for (1E)-9,9-diethoxycyclohexadecene is CCOC1(OCC)CCCCCC/C=C/CCCCCCC1.
What is the InChIKey of (1E)-9,9-diethoxycyclohexadecene?
The InChIKey is RDKUBMJDTWOZNK-AATRIKPKSA-N. The full InChI is InChI=1S/C20H38O2/c1-3-21-20(22-4-2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-20/h5-6H,3-4,7-19H2,1-2H3/b6-5+.
What are the key properties of (1E)-9,9-diethoxycyclohexadecene?
(1E)-9,9-diethoxycyclohexadecene has a molecular weight of 310.52 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-9,9-diethoxycyclohexadecene is sourced from PubChem (CID 21245423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).