ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene

C18H30 — CID 143339370

IUPACethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene
SMILESC=C/C=C\C=C(/C)C1=CC=CCCC1.CC.CC
InChIInChI=1S/C14H18.2C2H6/c1-3-4-7-10-13(2)14-11-8-5-6-9-12-14;2*1-2/h3-5,7-8,10-11H,1,6,9,12H2,2H3;2*1-2H3/b7-4-,13-10+;;
InChIKeyMAMZONQZHXZLCA-YHTUPKBRSA-N
MW246.44 g/mol
LogP6.39
Rot. Bonds3

About ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene

ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene (PubChem CID 143339370) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene.

Molecular Properties

Compound Nameethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene
PubChem CID143339370
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Nameethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene
SMILESC=C/C=C\C=C(/C)C1=CC=CCCC1.CC.CC
InChIInChI=1S/C14H18.2C2H6/c1-3-4-7-10-13(2)14-11-8-5-6-9-12-14;2*1-2/h3-5,7-8,10-11H,1,6,9,12H2,2H3;2*1-2H3/b7-4-,13-10+;;
InChIKeyMAMZONQZHXZLCA-YHTUPKBRSA-N
XLogP6.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[(2E,4E)-5-cyclohexa-1,3-dien-1-ylhexa-2,4-dien-2-yl]-4-methylbenzene
CID 143759676
(2E,4Z)-1-(cyclohexen-1-yl)-2-methylhepta-2,4,6-trien-1-one
CID 166648439
1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene
CID 142474101
1-buta-1,3-dien-2-ylcyclohexa-1,3-diene;ethane;prop-1-ene
CID 143157763
ethane;1-[(3Z)-2-methylidenehexa-3,5-dienyl]cyclohexa-1,3-diene
CID 144772189
1-propan-2-ylcyclohepta-1,3-diene
CID 20800715
methyl (1E,3E)-cyclotetradeca-1,3-diene-1-carboxylate
CID 10988724
carbon monoxide;1-cyclohexa-1,3-dien-1-ylethanone;iron
CID 11043549
1-buta-1,3-dien-2-ylcyclohexa-1,3-diene;ethene;methane
CID 156747017
(2E,4E)-8-(cyclohexa-1,3-dien-1-ylamino)-2-ethenyl-5-methyl-N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-8-(prop-2-enylideneamino)octa-2,4-dienamide
CID 173481594
1-cyclohexa-1,3-dien-1-yl-N-methylethanimine
CID 59809510
2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-methylthiophene
CID 142216426

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene?
The IUPAC name of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene (CID 143339370) is ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene.
What is the SMILES notation for ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene?
The canonical SMILES for ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene is C=C/C=C\C=C(/C)C1=CC=CCCC1.CC.CC.
What is the InChIKey of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene?
The InChIKey is MAMZONQZHXZLCA-YHTUPKBRSA-N. The full InChI is InChI=1S/C14H18.2C2H6/c1-3-4-7-10-13(2)14-11-8-5-6-9-12-14;2*1-2/h3-5,7-8,10-11H,1,6,9,12H2,2H3;2*1-2H3/b7-4-,13-10+;;.
What are the key properties of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene?
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene has a molecular weight of 246.44 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene is sourced from PubChem (CID 143339370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).