1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene

C18H21I — CID 118399077

IUPAC1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene
SMILESC=C/C=C\C(=C/C)C/C(C)=C(/I)c1ccc(C)cc1
InChIInChI=1S/C18H21I/c1-5-7-8-16(6-2)13-15(4)18(19)17-11-9-14(3)10-12-17/h5-12H,1,13H2,2-4H3/b8-7-,16-6+,18-15+
InChIKeyBQYHYBWBIPFPDD-HCRSXHCBSA-N
MW364.27 g/mol
LogP6.24
Rot. Bonds5

About 1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene

1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene (PubChem CID 118399077) has the molecular formula C18H21I and a molecular weight of 364.27 g/mol. Its IUPAC name is 1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene
PubChem CID118399077
Molecular FormulaC18H21I
Molecular Weight364.27 g/mol
Exact Mass364.07
IUPAC Name1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene
SMILESC=C/C=C\C(=C/C)C/C(C)=C(/I)c1ccc(C)cc1
InChIInChI=1S/C18H21I/c1-5-7-8-16(6-2)13-15(4)18(19)17-11-9-14(3)10-12-17/h5-12H,1,13H2,2-4H3/b8-7-,16-6+,18-15+
InChIKeyBQYHYBWBIPFPDD-HCRSXHCBSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.27
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene with MolForge

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Related Compounds

ethane;(3Z,4Z)-3-ethylidene-1-(4-hydroxyphenyl)hepta-4,6-dien-1-one
CID 142823249
ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-4-methylbenzene
CID 143170529
(2E,4Z)-3-(4-methylphenyl)hepta-2,4,6-trien-1-ol
CID 143644627
ethane;(3Z)-2-methylhexa-1,3,5-triene;1,4-xylene
CID 144729160
3-ethylidenehepta-4,6-dienoic acid
CID 90984138
N-[(3Z)-hexa-1,3,5-trien-2-yl]-4-methylaniline
CID 177135056
1-methyl-4-[(3E,5Z)-octa-3,5,7-trien-3-yl]benzene
CID 144661005
ethane;(3Z,5Z)-5-ethylhepta-1,3,5-triene
CID 145142585
(3Z,5Z)-5-ethylhepta-1,3,5-triene;methane
CID 143680457
1-[(3E,5Z)-5-ethylhepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142211855
ethane;(4Z,5Z)-4-ethylidene-2-oxoocta-5,7-dienoic acid
CID 143265968
ethane;1-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4-methylbenzene
CID 143259636

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene?
The IUPAC name of 1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene (CID 118399077) is 1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene.
What is the SMILES notation for 1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene?
The canonical SMILES for 1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene is C=C/C=C\C(=C/C)C/C(C)=C(/I)c1ccc(C)cc1.
What is the InChIKey of 1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene?
The InChIKey is BQYHYBWBIPFPDD-HCRSXHCBSA-N. The full InChI is InChI=1S/C18H21I/c1-5-7-8-16(6-2)13-15(4)18(19)17-11-9-14(3)10-12-17/h5-12H,1,13H2,2-4H3/b8-7-,16-6+,18-15+.
What are the key properties of 1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene?
1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene has a molecular weight of 364.27 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,4Z,5Z)-4-ethylidene-1-iodo-2-methylocta-1,5,7-trienyl]-4-methylbenzene is sourced from PubChem (CID 118399077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).