benzene;buta-1,3-diene;hex-1-ene

C16H24 — CID 159461110

IUPACbenzene;buta-1,3-diene;hex-1-ene
SMILESC=CC=C.C=CCCCC.c1ccccc1
InChIInChI=1S/C6H6.C6H12.C4H6/c1-2-4-6-5-3-1;1-3-5-6-4-2;1-3-4-2/h1-6H;3H,1,4-6H2,2H3;3-4H,1-2H2
InChIKeyLUPHYOBGIRCMOO-UHFFFAOYSA-N
MW216.37 g/mol
LogP5.41
Rot. Bonds4

About benzene;buta-1,3-diene;hex-1-ene

benzene;buta-1,3-diene;hex-1-ene (PubChem CID 159461110) has the molecular formula C16H24 and a molecular weight of 216.37 g/mol. Its IUPAC name is benzene;buta-1,3-diene;hex-1-ene.

Molecular Properties

Compound Namebenzene;buta-1,3-diene;hex-1-ene
PubChem CID159461110
Molecular FormulaC16H24
Molecular Weight216.37 g/mol
Exact Mass216.19
IUPAC Namebenzene;buta-1,3-diene;hex-1-ene
SMILESC=CC=C.C=CCCCC.c1ccccc1
InChIInChI=1S/C6H6.C6H12.C4H6/c1-2-4-6-5-3-1;1-3-5-6-4-2;1-3-4-2/h1-6H;3H,1,4-6H2,2H3;3-4H,1-2H2
InChIKeyLUPHYOBGIRCMOO-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500216.37
LogP ≤ 55.41
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;buta-1,3-diene;hex-1-ene?
The IUPAC name of benzene;buta-1,3-diene;hex-1-ene (CID 159461110) is benzene;buta-1,3-diene;hex-1-ene.
What is the SMILES notation for benzene;buta-1,3-diene;hex-1-ene?
The canonical SMILES for benzene;buta-1,3-diene;hex-1-ene is C=CC=C.C=CCCCC.c1ccccc1.
What is the InChIKey of benzene;buta-1,3-diene;hex-1-ene?
The InChIKey is LUPHYOBGIRCMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C6H12.C4H6/c1-2-4-6-5-3-1;1-3-5-6-4-2;1-3-4-2/h1-6H;3H,1,4-6H2,2H3;3-4H,1-2H2.
What are the key properties of benzene;buta-1,3-diene;hex-1-ene?
benzene;buta-1,3-diene;hex-1-ene has a molecular weight of 216.37 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;buta-1,3-diene;hex-1-ene is sourced from PubChem (CID 159461110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).