(E,14R)-1,1-diethoxy-14-methylhexadec-8-ene

C21H42O2 — CID 6450379

IUPAC(E,14R)-1,1-diethoxy-14-methylhexadec-8-ene
SMILESCCOC(CCCCCC/C=C/CCCC[C@H](C)CC)OCC
InChIInChI=1S/C21H42O2/c1-5-20(4)18-16-14-12-10-8-9-11-13-15-17-19-21(22-6-2)23-7-3/h8,10,20-21H,5-7,9,11-19H2,1-4H3/b10-8+/t20-/m1/s1
InChIKeyNJUSQJGBBUENCQ-CSNYQSHPSA-N
MW326.57 g/mol
LogP6.89
Rot. Bonds17

About (E,14R)-1,1-diethoxy-14-methylhexadec-8-ene

(E,14R)-1,1-diethoxy-14-methylhexadec-8-ene (PubChem CID 6450379) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is (E,14R)-1,1-diethoxy-14-methylhexadec-8-ene.

Molecular Properties

Compound Name(E,14R)-1,1-diethoxy-14-methylhexadec-8-ene
PubChem CID6450379
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name(E,14R)-1,1-diethoxy-14-methylhexadec-8-ene
SMILESCCOC(CCCCCC/C=C/CCCC[C@H](C)CC)OCC
InChIInChI=1S/C21H42O2/c1-5-20(4)18-16-14-12-10-8-9-11-13-15-17-19-21(22-6-2)23-7-3/h8,10,20-21H,5-7,9,11-19H2,1-4H3/b10-8+/t20-/m1/s1
InChIKeyNJUSQJGBBUENCQ-CSNYQSHPSA-N
XLogP6.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 56.89
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-1,1-diethoxy-14-methylhexadec-8-ene
CID 20841393
(E,14R)-1,1-dimethoxy-14-methylhexadec-8-ene
CID 6450378
16,16-diethoxyhexadec-3-ene
CID 91492223
(E)-16,16-diethoxyhexadec-3-en-1-ol
CID 163205889
(Z)-16-methyloctadec-10-en-2-amine
CID 170891715
(E)-14-methylhexadec-8-enal
CID 6073809
(3E,5E)-18,18-diethoxyoctadeca-3,5-diene
CID 175053580
12,12-diethoxydodec-1-ene
CID 146004846
(Z)-1-bromo-11-methyltridec-5-ene
CID 11108579
11,11-diethoxy-1-(methoxymethoxy)undec-1-ene
CID 162392533
14,14-diethoxy-1-(ethoxymethoxy)tetradec-1-ene
CID 163205951
(Z)-12-methyltetradec-3-enenitrile
CID 139591509

Frequently Asked Questions

What is the IUPAC name of (E,14R)-1,1-diethoxy-14-methylhexadec-8-ene?
The IUPAC name of (E,14R)-1,1-diethoxy-14-methylhexadec-8-ene (CID 6450379) is (E,14R)-1,1-diethoxy-14-methylhexadec-8-ene.
What is the SMILES notation for (E,14R)-1,1-diethoxy-14-methylhexadec-8-ene?
The canonical SMILES for (E,14R)-1,1-diethoxy-14-methylhexadec-8-ene is CCOC(CCCCCC/C=C/CCCC[C@H](C)CC)OCC.
What is the InChIKey of (E,14R)-1,1-diethoxy-14-methylhexadec-8-ene?
The InChIKey is NJUSQJGBBUENCQ-CSNYQSHPSA-N. The full InChI is InChI=1S/C21H42O2/c1-5-20(4)18-16-14-12-10-8-9-11-13-15-17-19-21(22-6-2)23-7-3/h8,10,20-21H,5-7,9,11-19H2,1-4H3/b10-8+/t20-/m1/s1.
What are the key properties of (E,14R)-1,1-diethoxy-14-methylhexadec-8-ene?
(E,14R)-1,1-diethoxy-14-methylhexadec-8-ene has a molecular weight of 326.57 g/mol, XLogP of 6.89, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,14R)-1,1-diethoxy-14-methylhexadec-8-ene is sourced from PubChem (CID 6450379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).