(3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene

C25H34 — CID 142077288

IUPAC(3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene
SMILESC=C(C)/C(C)=C/CC.C=C/C(=C\C=C/C)C/C=C\c1cccc(C)c1
InChIInChI=1S/C17H20.C8H14/c1-4-6-10-16(5-2)11-8-13-17-12-7-9-15(3)14-17;1-5-6-8(4)7(2)3/h4-10,12-14H,2,11H2,1,3H3;6H,2,5H2,1,3-4H3/b6-4-,13-8-,16-10+;8-6+
InChIKeyQLWQNRXRPALRAY-AWUIECJVSA-N
MW334.55 g/mol
LogP8.01
Rot. Bonds7

About (3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene

(3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene (PubChem CID 142077288) has the molecular formula C25H34 and a molecular weight of 334.55 g/mol. Its IUPAC name is (3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene.

Molecular Properties

Compound Name(3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene
PubChem CID142077288
Molecular FormulaC25H34
Molecular Weight334.55 g/mol
Exact Mass334.27
IUPAC Name(3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene
SMILESC=C(C)/C(C)=C/CC.C=C/C(=C\C=C/C)C/C=C\c1cccc(C)c1
InChIInChI=1S/C17H20.C8H14/c1-4-6-10-16(5-2)11-8-13-17-12-7-9-15(3)14-17;1-5-6-8(4)7(2)3/h4-10,12-14H,2,11H2,1,3H3;6H,2,5H2,1,3-4H3/b6-4-,13-8-,16-10+;8-6+
InChIKeyQLWQNRXRPALRAY-AWUIECJVSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.55
LogP ≤ 58.01
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 (3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene?
The IUPAC name of (3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene (CID 142077288) is (3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene.
What is the SMILES notation for (3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene?
The canonical SMILES for (3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene is C=C(C)/C(C)=C/CC.C=C/C(=C\C=C/C)C/C=C\c1cccc(C)c1.
What is the InChIKey of (3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene?
The InChIKey is QLWQNRXRPALRAY-AWUIECJVSA-N. The full InChI is InChI=1S/C17H20.C8H14/c1-4-6-10-16(5-2)11-8-13-17-12-7-9-15(3)14-17;1-5-6-8(4)7(2)3/h4-10,12-14H,2,11H2,1,3H3;6H,2,5H2,1,3-4H3/b6-4-,13-8-,16-10+;8-6+.
What are the key properties of (3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene?
(3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene has a molecular weight of 334.55 g/mol, XLogP of 8.01, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,3-dimethylhexa-1,3-diene;1-[(1Z,4Z,6Z)-4-ethenylocta-1,4,6-trienyl]-3-methylbenzene is sourced from PubChem (CID 142077288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).