pentoxybenzene;undecane

C22H40O — CID 174778179

IUPACpentoxybenzene;undecane
SMILESCCCCCCCCCCC.CCCCCOc1ccccc1
InChIInChI=1S/C11H16O.C11H24/c1-2-3-7-10-12-11-8-5-4-6-9-11;1-3-5-7-9-11-10-8-6-4-2/h4-6,8-9H,2-3,7,10H2,1H3;3-11H2,1-2H3
InChIKeyXMOKLUREVYJZTI-UHFFFAOYSA-N
MW320.56 g/mol
LogP7.79
Rot. Bonds13

About pentoxybenzene;undecane

pentoxybenzene;undecane (PubChem CID 174778179) has the molecular formula C22H40O and a molecular weight of 320.56 g/mol. Its IUPAC name is pentoxybenzene;undecane.

Molecular Properties

Compound Namepentoxybenzene;undecane
PubChem CID174778179
Molecular FormulaC22H40O
Molecular Weight320.56 g/mol
Exact Mass320.31
IUPAC Namepentoxybenzene;undecane
SMILESCCCCCCCCCCC.CCCCCOc1ccccc1
InChIInChI=1S/C11H16O.C11H24/c1-2-3-7-10-12-11-8-5-4-6-9-11;1-3-5-7-9-11-10-8-6-4-2/h4-6,8-9H,2-3,7,10H2,1H3;3-11H2,1-2H3
InChIKeyXMOKLUREVYJZTI-UHFFFAOYSA-N
XLogP7.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethene;nonoxybenzene;sulfane
CID 174919596
dodecoxybenzene;ethene;hydrate
CID 174804981
2-dodecoxyethoxybenzene
CID 67831231
ethane-1,2-diol;ethanol;octoxybenzene
CID 175008384
ethene;nonoxybenzene;phenoxybenzene
CID 174749747
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
nonoxymethoxybenzene
CID 151123684
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
2-pentoxyethoxybenzene
CID 54431229
hexatriacontoxymethoxybenzene
CID 21131247

Frequently Asked Questions

What is the IUPAC name of pentoxybenzene;undecane?
The IUPAC name of pentoxybenzene;undecane (CID 174778179) is pentoxybenzene;undecane.
What is the SMILES notation for pentoxybenzene;undecane?
The canonical SMILES for pentoxybenzene;undecane is CCCCCCCCCCC.CCCCCOc1ccccc1.
What is the InChIKey of pentoxybenzene;undecane?
The InChIKey is XMOKLUREVYJZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C11H24/c1-2-3-7-10-12-11-8-5-4-6-9-11;1-3-5-7-9-11-10-8-6-4-2/h4-6,8-9H,2-3,7,10H2,1H3;3-11H2,1-2H3.
What are the key properties of pentoxybenzene;undecane?
pentoxybenzene;undecane has a molecular weight of 320.56 g/mol, XLogP of 7.79, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentoxybenzene;undecane is sourced from PubChem (CID 174778179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).