(3E,5Z)-16,16-diethoxyhexadeca-3,5-diene

C20H38O2 — CID 87491154

IUPAC(3E,5Z)-16,16-diethoxyhexadeca-3,5-diene
SMILESCC/C=C/C=C\CCCCCCCCCC(OCC)OCC
InChIInChI=1S/C20H38O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21-5-2)22-6-3/h7-10,20H,4-6,11-19H2,1-3H3/b8-7+,10-9-
InChIKeyCBJGIKWGCGTVMA-GOJKSUSPSA-N
MW310.52 g/mol
LogP6.42
Rot. Bonds16

About (3E,5Z)-16,16-diethoxyhexadeca-3,5-diene

(3E,5Z)-16,16-diethoxyhexadeca-3,5-diene (PubChem CID 87491154) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is (3E,5Z)-16,16-diethoxyhexadeca-3,5-diene.

Molecular Properties

Compound Name(3E,5Z)-16,16-diethoxyhexadeca-3,5-diene
PubChem CID87491154
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name(3E,5Z)-16,16-diethoxyhexadeca-3,5-diene
SMILESCC/C=C/C=C\CCCCCCCCCC(OCC)OCC
InChIInChI=1S/C20H38O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21-5-2)22-6-3/h7-10,20H,4-6,11-19H2,1-3H3/b8-7+,10-9-
InChIKeyCBJGIKWGCGTVMA-GOJKSUSPSA-N
XLogP6.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-16,16-diethoxyhexadeca-3,5-diene?
The IUPAC name of (3E,5Z)-16,16-diethoxyhexadeca-3,5-diene (CID 87491154) is (3E,5Z)-16,16-diethoxyhexadeca-3,5-diene.
What is the SMILES notation for (3E,5Z)-16,16-diethoxyhexadeca-3,5-diene?
The canonical SMILES for (3E,5Z)-16,16-diethoxyhexadeca-3,5-diene is CC/C=C/C=C\CCCCCCCCCC(OCC)OCC.
What is the InChIKey of (3E,5Z)-16,16-diethoxyhexadeca-3,5-diene?
The InChIKey is CBJGIKWGCGTVMA-GOJKSUSPSA-N. The full InChI is InChI=1S/C20H38O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21-5-2)22-6-3/h7-10,20H,4-6,11-19H2,1-3H3/b8-7+,10-9-.
What are the key properties of (3E,5Z)-16,16-diethoxyhexadeca-3,5-diene?
(3E,5Z)-16,16-diethoxyhexadeca-3,5-diene has a molecular weight of 310.52 g/mol, XLogP of 6.42, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-16,16-diethoxyhexadeca-3,5-diene is sourced from PubChem (CID 87491154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).