1-propan-2-yl-3-[(3E,7E)-4,8,10-trimethylundeca-3,7,9-trienyl]benzene

C23H34 — CID 135074710

IUPAC1-propan-2-yl-3-[(3E,7E)-4,8,10-trimethylundeca-3,7,9-trienyl]benzene
SMILESCC(C)=C/C(C)=C/CC/C(C)=C/CCc1cccc(C(C)C)c1
InChIInChI=1S/C23H34/c1-18(2)16-21(6)12-7-10-20(5)11-8-13-22-14-9-15-23(17-22)19(3)4/h9,11-12,14-17,19H,7-8,10,13H2,1-6H3/b20-11+,21-12+
InChIKeyTVCHYCROUMKWNW-HGEIODPWSA-N
MW310.53 g/mol
LogP7.38
Rot. Bonds8

About 1-propan-2-yl-3-[(3E,7E)-4,8,10-trimethylundeca-3,7,9-trienyl]benzene

1-propan-2-yl-3-[(3E,7E)-4,8,10-trimethylundeca-3,7,9-trienyl]benzene (PubChem CID 135074710) has the molecular formula C23H34 and a molecular weight of 310.53 g/mol. Its IUPAC name is 1-propan-2-yl-3-[(3E,7E)-4,8,10-trimethylundeca-3,7,9-trienyl]benzene.

Molecular Properties

Compound Name1-propan-2-yl-3-[(3E,7E)-4,8,10-trimethylundeca-3,7,9-trienyl]benzene
PubChem CID135074710
Molecular FormulaC23H34
Molecular Weight310.53 g/mol
Exact Mass310.27
IUPAC Name1-propan-2-yl-3-[(3E,7E)-4,8,10-trimethylundeca-3,7,9-trienyl]benzene
SMILESCC(C)=C/C(C)=C/CC/C(C)=C/CCc1cccc(C(C)C)c1
InChIInChI=1S/C23H34/c1-18(2)16-21(6)12-7-10-20(5)11-8-13-22-14-9-15-23(17-22)19(3)4/h9,11-12,14-17,19H,7-8,10,13H2,1-6H3/b20-11+,21-12+
InChIKeyTVCHYCROUMKWNW-HGEIODPWSA-N
XLogP7.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.53
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[(3E,7E)-4,8,10-trimethylundeca-3,7,9-trienyl]benzene?
The IUPAC name of 1-propan-2-yl-3-[(3E,7E)-4,8,10-trimethylundeca-3,7,9-trienyl]benzene (CID 135074710) is 1-propan-2-yl-3-[(3E,7E)-4,8,10-trimethylundeca-3,7,9-trienyl]benzene.
What is the SMILES notation for 1-propan-2-yl-3-[(3E,7E)-4,8,10-trimethylundeca-3,7,9-trienyl]benzene?
The canonical SMILES for 1-propan-2-yl-3-[(3E,7E)-4,8,10-trimethylundeca-3,7,9-trienyl]benzene is CC(C)=C/C(C)=C/CC/C(C)=C/CCc1cccc(C(C)C)c1.
What is the InChIKey of 1-propan-2-yl-3-[(3E,7E)-4,8,10-trimethylundeca-3,7,9-trienyl]benzene?
The InChIKey is TVCHYCROUMKWNW-HGEIODPWSA-N. The full InChI is InChI=1S/C23H34/c1-18(2)16-21(6)12-7-10-20(5)11-8-13-22-14-9-15-23(17-22)19(3)4/h9,11-12,14-17,19H,7-8,10,13H2,1-6H3/b20-11+,21-12+.
What are the key properties of 1-propan-2-yl-3-[(3E,7E)-4,8,10-trimethylundeca-3,7,9-trienyl]benzene?
1-propan-2-yl-3-[(3E,7E)-4,8,10-trimethylundeca-3,7,9-trienyl]benzene has a molecular weight of 310.53 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[(3E,7E)-4,8,10-trimethylundeca-3,7,9-trienyl]benzene is sourced from PubChem (CID 135074710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).