1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene

C17H20 — CID 153358838

IUPAC1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cccc(/C=C/C(C)=C/C=C\C)c1
InChIInChI=1S/C17H20/c1-5-6-8-15(4)11-12-16-9-7-10-17(13-16)14(2)3/h5-13H,2H2,1,3-4H3/b6-5-,12-11+,15-8+
InChIKeyFVHVXRXMGIWBPZ-HYXCCYDYSA-N
MW224.35 g/mol
LogP5.26
Rot. Bonds4

About 1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene

1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene (PubChem CID 153358838) has the molecular formula C17H20 and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene
PubChem CID153358838
Molecular FormulaC17H20
Molecular Weight224.35 g/mol
Exact Mass224.16
IUPAC Name1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cccc(/C=C/C(C)=C/C=C\C)c1
InChIInChI=1S/C17H20/c1-5-6-8-15(4)11-12-16-9-7-10-17(13-16)14(2)3/h5-13H,2H2,1,3-4H3/b6-5-,12-11+,15-8+
InChIKeyFVHVXRXMGIWBPZ-HYXCCYDYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.35
LogP ≤ 55.26
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

3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
benzylbenzene;1-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylbenzene
CID 142453326
(3-methyl-6-phenylhexa-1,3,5-trienyl)benzene
CID 618811
[(1E,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]benzene
CID 143083537
1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene
CID 142077289
[(1E,3Z)-3-methylhexa-1,3,5-trienyl]benzene
CID 165151781
ethane;ethene;1-methyl-3-prop-1-en-2-ylbenzene
CID 142829669
(3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene
CID 142077288
1-methyl-3-[1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]sulfanylethenyl]benzene
CID 143844986
1,3-bis(prop-1-en-2-yl)benzene;2-tert-butylperoxy-2-methylpropane
CID 175999840
3-prop-1-enylbenzamide
CID 70146317
ethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol
CID 142853593

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene?
The IUPAC name of 1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene (CID 153358838) is 1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene?
The canonical SMILES for 1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene is C=C(C)c1cccc(/C=C/C(C)=C/C=C\C)c1.
What is the InChIKey of 1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene?
The InChIKey is FVHVXRXMGIWBPZ-HYXCCYDYSA-N. The full InChI is InChI=1S/C17H20/c1-5-6-8-15(4)11-12-16-9-7-10-17(13-16)14(2)3/h5-13H,2H2,1,3-4H3/b6-5-,12-11+,15-8+.
What are the key properties of 1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene?
1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene has a molecular weight of 224.35 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E,5Z)-3-methylhepta-1,3,5-trienyl]-3-prop-1-en-2-ylbenzene is sourced from PubChem (CID 153358838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).