2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-6-[(Z)-prop-1-enyl]-4,5-dihydroselenepine;ethane;methane

C18H30Se — CID 145022161

IUPAC2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-6-[(Z)-prop-1-enyl]-4,5-dihydroselenepine;ethane;methane
SMILESC.C=C/C=C\C1=C(C)CCC(/C=C\C)=C(C)[Se]1.CC
InChIInChI=1S/C15H20Se.C2H6.CH4/c1-5-7-9-15-12(3)10-11-14(8-6-2)13(4)16-15;1-2;/h5-9H,1,10-11H2,2-4H3;1-2H3;1H4/b8-6-,9-7-;;
InChIKeyFRUMRBLGWCWIJW-SGBPTPMJSA-N
MW325.40 g/mol
LogP6.01
Rot. Bonds3

About 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-6-[(Z)-prop-1-enyl]-4,5-dihydroselenepine;ethane;methane

2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-6-[(Z)-prop-1-enyl]-4,5-dihydroselenepine;ethane;methane (PubChem CID 145022161) has the molecular formula C18H30Se and a molecular weight of 325.40 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-6-[(Z)-prop-1-enyl]-4,5-dihydroselenepine;ethane;methane.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-6-[(Z)-prop-1-enyl]-4,5-dihydroselenepine;ethane;methane
PubChem CID145022161
Molecular FormulaC18H30Se
Molecular Weight325.40 g/mol
Exact Mass326.15
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-6-[(Z)-prop-1-enyl]-4,5-dihydroselenepine;ethane;methane
SMILESC.C=C/C=C\C1=C(C)CCC(/C=C\C)=C(C)[Se]1.CC
InChIInChI=1S/C15H20Se.C2H6.CH4/c1-5-7-9-15-12(3)10-11-14(8-6-2)13(4)16-15;1-2;/h5-9H,1,10-11H2,2-4H3;1-2H3;1H4/b8-6-,9-7-;;
InChIKeyFRUMRBLGWCWIJW-SGBPTPMJSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.40
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-[(1Z)-buta-1,3-dienyl]-N-methyl-3-[(Z)-prop-1-enyl]cyclopent-2-en-1-amine
CID 143343575
1,2-bis[(Z)-prop-1-enyl]cyclohexene;ethane
CID 144583134
5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane
CID 145474616
1-buta-1,3-dienyl-2-methylcycloocta-1,5-diene
CID 173320452
5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydrofuran
CID 89192695
ethane;5-methyl-4-[(Z)-prop-1-enyl]-1,2,3,6-tetrahydropyridine
CID 142600010
1-[(1Z)-buta-1,3-dienyl]-2,3-dimethyl-5-methylidene-4-[(Z)-prop-1-enyl]cyclopenta-1,3-diene
CID 144789889
1-[(1Z)-buta-1,3-dienyl]-2,3-dimethylcyclohexene
CID 144706581
(3R)-2-ethenyl-3-methyl-1-[(Z)-prop-1-enyl]cyclohexene
CID 145347236
2-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrrole
CID 166734172
3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-2-methyl-5-[(Z)-prop-1-enyl]thiophene
CID 135215565
(5Z)-1-[(1Z)-buta-1,3-dienyl]-2-methyl-4-methylidene-5-prop-2-enylidenecyclohexene
CID 144783390

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-6-[(Z)-prop-1-enyl]-4,5-dihydroselenepine;ethane;methane?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-6-[(Z)-prop-1-enyl]-4,5-dihydroselenepine;ethane;methane (CID 145022161) is 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-6-[(Z)-prop-1-enyl]-4,5-dihydroselenepine;ethane;methane.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-6-[(Z)-prop-1-enyl]-4,5-dihydroselenepine;ethane;methane?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-6-[(Z)-prop-1-enyl]-4,5-dihydroselenepine;ethane;methane is C.C=C/C=C\C1=C(C)CCC(/C=C\C)=C(C)[Se]1.CC.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-6-[(Z)-prop-1-enyl]-4,5-dihydroselenepine;ethane;methane?
The InChIKey is FRUMRBLGWCWIJW-SGBPTPMJSA-N. The full InChI is InChI=1S/C15H20Se.C2H6.CH4/c1-5-7-9-15-12(3)10-11-14(8-6-2)13(4)16-15;1-2;/h5-9H,1,10-11H2,2-4H3;1-2H3;1H4/b8-6-,9-7-;;.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-6-[(Z)-prop-1-enyl]-4,5-dihydroselenepine;ethane;methane?
2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-6-[(Z)-prop-1-enyl]-4,5-dihydroselenepine;ethane;methane has a molecular weight of 325.40 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-3,7-dimethyl-6-[(Z)-prop-1-enyl]-4,5-dihydroselenepine;ethane;methane is sourced from PubChem (CID 145022161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).