penta-1,4-diene;pentoxybenzene

C16H24O — CID 174999180

IUPACpenta-1,4-diene;pentoxybenzene
SMILESC=CCC=C.CCCCCOc1ccccc1
InChIInChI=1S/C11H16O.C5H8/c1-2-3-7-10-12-11-8-5-4-6-9-11;1-3-5-4-2/h4-6,8-9H,2-3,7,10H2,1H3;3-4H,1-2,5H2
InChIKeyBYJKSWCCTMKFEM-UHFFFAOYSA-N
MW232.37 g/mol
LogP5.00
Rot. Bonds7

About penta-1,4-diene;pentoxybenzene

penta-1,4-diene;pentoxybenzene (PubChem CID 174999180) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is penta-1,4-diene;pentoxybenzene.

Molecular Properties

Compound Namepenta-1,4-diene;pentoxybenzene
PubChem CID174999180
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Namepenta-1,4-diene;pentoxybenzene
SMILESC=CCC=C.CCCCCOc1ccccc1
InChIInChI=1S/C11H16O.C5H8/c1-2-3-7-10-12-11-8-5-4-6-9-11;1-3-5-4-2/h4-6,8-9H,2-3,7,10H2,1H3;3-4H,1-2,5H2
InChIKeyBYJKSWCCTMKFEM-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.37
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

pentoxybenzene;undecane
CID 174778179
ethene;nonoxybenzene;sulfane
CID 174919596
dodecoxybenzene;ethene;hydrate
CID 174804981
ethene;nonoxybenzene;phenoxybenzene
CID 174749747
1-pentoxy-4-phenylbenzene
CID 7021155
2-pentoxyethoxybenzene
CID 54431229
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
CID 70492452
CID 70492452
2-dodecoxyethoxybenzene
CID 67831231
ethane-1,2-diol;ethanol;octoxybenzene
CID 175008384
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214
1-octoxy-3-prop-2-enoxybenzene
CID 14202237

Frequently Asked Questions

What is the IUPAC name of penta-1,4-diene;pentoxybenzene?
The IUPAC name of penta-1,4-diene;pentoxybenzene (CID 174999180) is penta-1,4-diene;pentoxybenzene.
What is the SMILES notation for penta-1,4-diene;pentoxybenzene?
The canonical SMILES for penta-1,4-diene;pentoxybenzene is C=CCC=C.CCCCCOc1ccccc1.
What is the InChIKey of penta-1,4-diene;pentoxybenzene?
The InChIKey is BYJKSWCCTMKFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C5H8/c1-2-3-7-10-12-11-8-5-4-6-9-11;1-3-5-4-2/h4-6,8-9H,2-3,7,10H2,1H3;3-4H,1-2,5H2.
What are the key properties of penta-1,4-diene;pentoxybenzene?
penta-1,4-diene;pentoxybenzene has a molecular weight of 232.37 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-diene;pentoxybenzene is sourced from PubChem (CID 174999180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).