1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene

C17H18 — CID 145073246

IUPAC1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene
SMILESC=C/C=C(\C=C/C)c1cccc(C(=C)C=C)c1
InChIInChI=1S/C17H18/c1-5-9-15(10-6-2)17-12-8-11-16(13-17)14(4)7-3/h5-13H,1,3-4H2,2H3/b10-6-,15-9+
InChIKeyKVXNCXXTPQXQLI-HETRWBEWSA-N
MW222.33 g/mol
LogP5.03
Rot. Bonds5

About 1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene

1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene (PubChem CID 145073246) has the molecular formula C17H18 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene
PubChem CID145073246
Molecular FormulaC17H18
Molecular Weight222.33 g/mol
Exact Mass222.14
IUPAC Name1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene
SMILESC=C/C=C(\C=C/C)c1cccc(C(=C)C=C)c1
InChIInChI=1S/C17H18/c1-5-9-15(10-6-2)17-12-8-11-16(13-17)14(4)7-3/h5-13H,1,3-4H2,2H3/b10-6-,15-9+
InChIKeyKVXNCXXTPQXQLI-HETRWBEWSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.33
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene?
The IUPAC name of 1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene (CID 145073246) is 1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene?
The canonical SMILES for 1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene is C=C/C=C(\C=C/C)c1cccc(C(=C)C=C)c1.
What is the InChIKey of 1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene?
The InChIKey is KVXNCXXTPQXQLI-HETRWBEWSA-N. The full InChI is InChI=1S/C17H18/c1-5-9-15(10-6-2)17-12-8-11-16(13-17)14(4)7-3/h5-13H,1,3-4H2,2H3/b10-6-,15-9+.
What are the key properties of 1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene?
1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene has a molecular weight of 222.33 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene is sourced from PubChem (CID 145073246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).