ethane;(2Z)-5-ethyl-1-methyl-3-[(3R)-2-methylpent-1-en-3-yl]oxy-2-pent-1-en-3-ylidenepyridine

C21H35NO — CID 178131185

IUPACethane;(2Z)-5-ethyl-1-methyl-3-[(3R)-2-methylpent-1-en-3-yl]oxy-2-pent-1-en-3-ylidenepyridine
SMILESC=C/C(CC)=C1/C(O[C@H](CC)C(=C)C)=CC(CC)=CN1C.CC
InChIInChI=1S/C19H29NO.C2H6/c1-8-15-12-18(21-17(11-4)14(5)6)19(20(7)13-15)16(9-2)10-3;1-2/h9,12-13,17H,2,5,8,10-11H2,1,3-4,6-7H3;1-2H3/b19-16+;/t17-;/m1./s1
InChIKeySVBQLJKTKQYFJR-HCHTUYKISA-N
MW317.52 g/mol
LogP6.36
Rot. Bonds7

About ethane;(2Z)-5-ethyl-1-methyl-3-[(3R)-2-methylpent-1-en-3-yl]oxy-2-pent-1-en-3-ylidenepyridine

ethane;(2Z)-5-ethyl-1-methyl-3-[(3R)-2-methylpent-1-en-3-yl]oxy-2-pent-1-en-3-ylidenepyridine (PubChem CID 178131185) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is ethane;(2Z)-5-ethyl-1-methyl-3-[(3R)-2-methylpent-1-en-3-yl]oxy-2-pent-1-en-3-ylidenepyridine.

Molecular Properties

Compound Nameethane;(2Z)-5-ethyl-1-methyl-3-[(3R)-2-methylpent-1-en-3-yl]oxy-2-pent-1-en-3-ylidenepyridine
PubChem CID178131185
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Nameethane;(2Z)-5-ethyl-1-methyl-3-[(3R)-2-methylpent-1-en-3-yl]oxy-2-pent-1-en-3-ylidenepyridine
SMILESC=C/C(CC)=C1/C(O[C@H](CC)C(=C)C)=CC(CC)=CN1C.CC
InChIInChI=1S/C19H29NO.C2H6/c1-8-15-12-18(21-17(11-4)14(5)6)19(20(7)13-15)16(9-2)10-3;1-2/h9,12-13,17H,2,5,8,10-11H2,1,3-4,6-7H3;1-2H3/b19-16+;/t17-;/m1./s1
InChIKeySVBQLJKTKQYFJR-HCHTUYKISA-N
XLogP6.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2Z)-5-ethyl-1-methyl-3-[(3R)-2-methylpent-1-en-3-yl]oxy-2-pent-1-en-3-ylidenepyridine?
The IUPAC name of ethane;(2Z)-5-ethyl-1-methyl-3-[(3R)-2-methylpent-1-en-3-yl]oxy-2-pent-1-en-3-ylidenepyridine (CID 178131185) is ethane;(2Z)-5-ethyl-1-methyl-3-[(3R)-2-methylpent-1-en-3-yl]oxy-2-pent-1-en-3-ylidenepyridine.
What is the SMILES notation for ethane;(2Z)-5-ethyl-1-methyl-3-[(3R)-2-methylpent-1-en-3-yl]oxy-2-pent-1-en-3-ylidenepyridine?
The canonical SMILES for ethane;(2Z)-5-ethyl-1-methyl-3-[(3R)-2-methylpent-1-en-3-yl]oxy-2-pent-1-en-3-ylidenepyridine is C=C/C(CC)=C1/C(O[C@H](CC)C(=C)C)=CC(CC)=CN1C.CC.
What is the InChIKey of ethane;(2Z)-5-ethyl-1-methyl-3-[(3R)-2-methylpent-1-en-3-yl]oxy-2-pent-1-en-3-ylidenepyridine?
The InChIKey is SVBQLJKTKQYFJR-HCHTUYKISA-N. The full InChI is InChI=1S/C19H29NO.C2H6/c1-8-15-12-18(21-17(11-4)14(5)6)19(20(7)13-15)16(9-2)10-3;1-2/h9,12-13,17H,2,5,8,10-11H2,1,3-4,6-7H3;1-2H3/b19-16+;/t17-;/m1./s1.
What are the key properties of ethane;(2Z)-5-ethyl-1-methyl-3-[(3R)-2-methylpent-1-en-3-yl]oxy-2-pent-1-en-3-ylidenepyridine?
ethane;(2Z)-5-ethyl-1-methyl-3-[(3R)-2-methylpent-1-en-3-yl]oxy-2-pent-1-en-3-ylidenepyridine has a molecular weight of 317.52 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z)-5-ethyl-1-methyl-3-[(3R)-2-methylpent-1-en-3-yl]oxy-2-pent-1-en-3-ylidenepyridine is sourced from PubChem (CID 178131185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).