4-propan-2-ylicosa-1,11-dien-3-ylbenzene

C29H48 — CID 91342384

IUPAC4-propan-2-ylicosa-1,11-dien-3-ylbenzene
SMILESC=CC(c1ccccc1)C(CCCCCCC=CCCCCCCCC)C(C)C
InChIInChI=1S/C29H48/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29(26(3)4)28(6-2)27-23-20-19-21-24-27/h6,13-14,19-21,23-24,26,28-29H,2,5,7-12,15-18,22,25H2,1,3-4H3
InChIKeyORCGAWYCYRWXMG-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.88
Rot. Bonds18

About 4-propan-2-ylicosa-1,11-dien-3-ylbenzene

4-propan-2-ylicosa-1,11-dien-3-ylbenzene (PubChem CID 91342384) has the molecular formula C29H48 and a molecular weight of 396.70 g/mol. Its IUPAC name is 4-propan-2-ylicosa-1,11-dien-3-ylbenzene.

Molecular Properties

Compound Name4-propan-2-ylicosa-1,11-dien-3-ylbenzene
PubChem CID91342384
Molecular FormulaC29H48
Molecular Weight396.70 g/mol
Exact Mass396.38
IUPAC Name4-propan-2-ylicosa-1,11-dien-3-ylbenzene
SMILESC=CC(c1ccccc1)C(CCCCCCC=CCCCCCCCC)C(C)C
InChIInChI=1S/C29H48/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29(26(3)4)28(6-2)27-23-20-19-21-24-27/h6,13-14,19-21,23-24,26,28-29H,2,5,7-12,15-18,22,25H2,1,3-4H3
InChIKeyORCGAWYCYRWXMG-UHFFFAOYSA-N
XLogP9.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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dodec-3-en-2-ylbenzene
CID 140717956
[(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium
CID 10796462
triphenyl-[(Z)-tetradec-7-enyl]phosphanium
CID 42631990
tridodecyl(1-phenylprop-2-enyl)azanium
CID 87960565
(1S,2R)-2-ethenyl-1-phenylheptadecan-1-ol
CID 135804741
(1R,2R)-2-ethenyl-1-phenyloctan-1-ol
CID 13312187
(E,1R)-1-phenylnon-2-en-1-ol
CID 11287425
[(E)-pentadec-4-enyl]-triphenylphosphanium iodide
CID 10698794
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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylicosa-1,11-dien-3-ylbenzene?
The IUPAC name of 4-propan-2-ylicosa-1,11-dien-3-ylbenzene (CID 91342384) is 4-propan-2-ylicosa-1,11-dien-3-ylbenzene.
What is the SMILES notation for 4-propan-2-ylicosa-1,11-dien-3-ylbenzene?
The canonical SMILES for 4-propan-2-ylicosa-1,11-dien-3-ylbenzene is C=CC(c1ccccc1)C(CCCCCCC=CCCCCCCCC)C(C)C.
What is the InChIKey of 4-propan-2-ylicosa-1,11-dien-3-ylbenzene?
The InChIKey is ORCGAWYCYRWXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29(26(3)4)28(6-2)27-23-20-19-21-24-27/h6,13-14,19-21,23-24,26,28-29H,2,5,7-12,15-18,22,25H2,1,3-4H3.
What are the key properties of 4-propan-2-ylicosa-1,11-dien-3-ylbenzene?
4-propan-2-ylicosa-1,11-dien-3-ylbenzene has a molecular weight of 396.70 g/mol, XLogP of 9.88, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylicosa-1,11-dien-3-ylbenzene is sourced from PubChem (CID 91342384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).