6-but-3-enyl-4-ethyl-3-[(Z)-hex-3-en-2-yl]-2-methyl-3,4-dihydropyridine

C18H29N — CID 118616766

IUPAC6-but-3-enyl-4-ethyl-3-[(Z)-hex-3-en-2-yl]-2-methyl-3,4-dihydropyridine
SMILESC=CCCC1=CC(CC)C(C(C)/C=C\CC)C(C)=N1
InChIInChI=1S/C18H29N/c1-6-9-11-14(4)18-15(5)19-17(12-10-7-2)13-16(18)8-3/h7,9,11,13-14,16,18H,2,6,8,10,12H2,1,3-5H3/b11-9-
InChIKeyTYOCGTOPGJTZBC-LUAWRHEFSA-N
MW259.44 g/mol
LogP5.56
Rot. Bonds7

About 6-but-3-enyl-4-ethyl-3-[(Z)-hex-3-en-2-yl]-2-methyl-3,4-dihydropyridine

6-but-3-enyl-4-ethyl-3-[(Z)-hex-3-en-2-yl]-2-methyl-3,4-dihydropyridine (PubChem CID 118616766) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is 6-but-3-enyl-4-ethyl-3-[(Z)-hex-3-en-2-yl]-2-methyl-3,4-dihydropyridine.

Molecular Properties

Compound Name6-but-3-enyl-4-ethyl-3-[(Z)-hex-3-en-2-yl]-2-methyl-3,4-dihydropyridine
PubChem CID118616766
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name6-but-3-enyl-4-ethyl-3-[(Z)-hex-3-en-2-yl]-2-methyl-3,4-dihydropyridine
SMILESC=CCCC1=CC(CC)C(C(C)/C=C\CC)C(C)=N1
InChIInChI=1S/C18H29N/c1-6-9-11-14(4)18-15(5)19-17(12-10-7-2)13-16(18)8-3/h7,9,11,13-14,16,18H,2,6,8,10,12H2,1,3-5H3/b11-9-
InChIKeyTYOCGTOPGJTZBC-LUAWRHEFSA-N
XLogP5.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.44
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-but-3-enyl-4-ethyl-3-[(Z)-hex-3-en-2-yl]-2-methyl-3,4-dihydropyridine?
The IUPAC name of 6-but-3-enyl-4-ethyl-3-[(Z)-hex-3-en-2-yl]-2-methyl-3,4-dihydropyridine (CID 118616766) is 6-but-3-enyl-4-ethyl-3-[(Z)-hex-3-en-2-yl]-2-methyl-3,4-dihydropyridine.
What is the SMILES notation for 6-but-3-enyl-4-ethyl-3-[(Z)-hex-3-en-2-yl]-2-methyl-3,4-dihydropyridine?
The canonical SMILES for 6-but-3-enyl-4-ethyl-3-[(Z)-hex-3-en-2-yl]-2-methyl-3,4-dihydropyridine is C=CCCC1=CC(CC)C(C(C)/C=C\CC)C(C)=N1.
What is the InChIKey of 6-but-3-enyl-4-ethyl-3-[(Z)-hex-3-en-2-yl]-2-methyl-3,4-dihydropyridine?
The InChIKey is TYOCGTOPGJTZBC-LUAWRHEFSA-N. The full InChI is InChI=1S/C18H29N/c1-6-9-11-14(4)18-15(5)19-17(12-10-7-2)13-16(18)8-3/h7,9,11,13-14,16,18H,2,6,8,10,12H2,1,3-5H3/b11-9-.
What are the key properties of 6-but-3-enyl-4-ethyl-3-[(Z)-hex-3-en-2-yl]-2-methyl-3,4-dihydropyridine?
6-but-3-enyl-4-ethyl-3-[(Z)-hex-3-en-2-yl]-2-methyl-3,4-dihydropyridine has a molecular weight of 259.44 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-4-ethyl-3-[(Z)-hex-3-en-2-yl]-2-methyl-3,4-dihydropyridine is sourced from PubChem (CID 118616766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).