ethane;1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole

C14H22N2 — CID 143004803

IUPACethane;1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole
SMILESCC.CC#C/C=C\C=C(/C)C1=NCCN1C
InChIInChI=1S/C12H16N2.C2H6/c1-4-5-6-7-8-11(2)12-13-9-10-14(12)3;1-2/h6-8H,9-10H2,1-3H3;1-2H3/b7-6-,11-8+;
InChIKeyYUQCBQMQJKPBMV-DWROGWBBSA-N
MW218.34 g/mol
LogP2.88
Rot. Bonds2

About ethane;1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole

ethane;1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole (PubChem CID 143004803) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is ethane;1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole.

Molecular Properties

Compound Nameethane;1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole
PubChem CID143004803
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Nameethane;1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole
SMILESCC.CC#C/C=C\C=C(/C)C1=NCCN1C
InChIInChI=1S/C12H16N2.C2H6/c1-4-5-6-7-8-11(2)12-13-9-10-14(12)3;1-2/h6-8H,9-10H2,1-3H3;1-2H3/b7-6-,11-8+;
InChIKeyYUQCBQMQJKPBMV-DWROGWBBSA-N
XLogP2.88
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-Methyl-2,3-dihydroimidazo[1,2-a]pyridine
CID 45087576
(4E,5E)-2-[(E)-but-2-en-2-yl]-4,5-di(ethylidene)-1-methylimidazole
CID 142371540
1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole
CID 143004804
(5E)-2-[(3E)-hexa-1,3,5-trien-3-yl]-3-methyl-5-prop-2-enylidene-4H-imidazole
CID 144156308

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole?
The IUPAC name of ethane;1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole (CID 143004803) is ethane;1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole.
What is the SMILES notation for ethane;1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole?
The canonical SMILES for ethane;1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole is CC.CC#C/C=C\C=C(/C)C1=NCCN1C.
What is the InChIKey of ethane;1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole?
The InChIKey is YUQCBQMQJKPBMV-DWROGWBBSA-N. The full InChI is InChI=1S/C12H16N2.C2H6/c1-4-5-6-7-8-11(2)12-13-9-10-14(12)3;1-2/h6-8H,9-10H2,1-3H3;1-2H3/b7-6-,11-8+;.
What are the key properties of ethane;1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole?
ethane;1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole has a molecular weight of 218.34 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]-4,5-dihydroimidazole is sourced from PubChem (CID 143004803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).