(3Z,5E,7S,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene

C22H36O — CID 163002080

IUPAC(3Z,5E,7S,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene
SMILESC=C/C(C)=C\C=C\[C@](C)(CC/C=C(\C)CCC=C(C)C)OCC
InChIInChI=1S/C22H36O/c1-8-20(5)15-11-17-22(7,23-9-2)18-12-16-21(6)14-10-13-19(3)4/h8,11,13,15-17H,1,9-10,12,14,18H2,2-7H3/b17-11+,20-15-,21-16+/t22-/m1/s1
InChIKeyWVIIOGQLYAWFLP-FWICDONPSA-N
MW316.53 g/mol
LogP6.94
Rot. Bonds11

About (3Z,5E,7S,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene

(3Z,5E,7S,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene (PubChem CID 163002080) has the molecular formula C22H36O and a molecular weight of 316.53 g/mol. Its IUPAC name is (3Z,5E,7S,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene.

Molecular Properties

Compound Name(3Z,5E,7S,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene
PubChem CID163002080
Molecular FormulaC22H36O
Molecular Weight316.53 g/mol
Exact Mass316.28
IUPAC Name(3Z,5E,7S,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene
SMILESC=C/C(C)=C\C=C\[C@](C)(CC/C=C(\C)CCC=C(C)C)OCC
InChIInChI=1S/C22H36O/c1-8-20(5)15-11-17-22(7,23-9-2)18-12-16-21(6)14-10-13-19(3)4/h8,11,13,15-17H,1,9-10,12,14,18H2,2-7H3/b17-11+,20-15-,21-16+/t22-/m1/s1
InChIKeyWVIIOGQLYAWFLP-FWICDONPSA-N
XLogP6.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7S,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene?
The IUPAC name of (3Z,5E,7S,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene (CID 163002080) is (3Z,5E,7S,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene.
What is the SMILES notation for (3Z,5E,7S,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene?
The canonical SMILES for (3Z,5E,7S,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene is C=C/C(C)=C\C=C\[C@](C)(CC/C=C(\C)CCC=C(C)C)OCC.
What is the InChIKey of (3Z,5E,7S,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene?
The InChIKey is WVIIOGQLYAWFLP-FWICDONPSA-N. The full InChI is InChI=1S/C22H36O/c1-8-20(5)15-11-17-22(7,23-9-2)18-12-16-21(6)14-10-13-19(3)4/h8,11,13,15-17H,1,9-10,12,14,18H2,2-7H3/b17-11+,20-15-,21-16+/t22-/m1/s1.
What are the key properties of (3Z,5E,7S,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene?
(3Z,5E,7S,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene has a molecular weight of 316.53 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7S,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene is sourced from PubChem (CID 163002080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).