dodecoxybenzene;ethene;hydrate

C20H36O2 — CID 174804981

IUPACdodecoxybenzene;ethene;hydrate
SMILESC=C.CCCCCCCCCCCCOc1ccccc1.O
InChIInChI=1S/C18H30O.C2H4.H2O/c1-2-3-4-5-6-7-8-9-10-14-17-19-18-15-12-11-13-16-18;1-2;/h11-13,15-16H,2-10,14,17H2,1H3;1-2H2;1H2
InChIKeyFLMYXIGHELUDHP-UHFFFAOYSA-N
MW308.51 g/mol
LogP5.96
Rot. Bonds12

About dodecoxybenzene;ethene;hydrate

dodecoxybenzene;ethene;hydrate (PubChem CID 174804981) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is dodecoxybenzene;ethene;hydrate.

Molecular Properties

Compound Namedodecoxybenzene;ethene;hydrate
PubChem CID174804981
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Namedodecoxybenzene;ethene;hydrate
SMILESC=C.CCCCCCCCCCCCOc1ccccc1.O
InChIInChI=1S/C18H30O.C2H4.H2O/c1-2-3-4-5-6-7-8-9-10-14-17-19-18-15-12-11-13-16-18;1-2;/h11-13,15-16H,2-10,14,17H2,1H3;1-2H2;1H2
InChIKeyFLMYXIGHELUDHP-UHFFFAOYSA-N
XLogP5.96
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.96
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

ethene;nonoxybenzene;sulfane
CID 174919596
pentoxybenzene;undecane
CID 174778179
ethene;nonoxybenzene;phenoxybenzene
CID 174749747
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
penta-1,4-diene;pentoxybenzene
CID 174999180
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
nonoxymethoxybenzene
CID 151123684
2-pentoxyethoxybenzene
CID 54431229
hexatriacontoxymethoxybenzene
CID 21131247

Frequently Asked Questions

What is the IUPAC name of dodecoxybenzene;ethene;hydrate?
The IUPAC name of dodecoxybenzene;ethene;hydrate (CID 174804981) is dodecoxybenzene;ethene;hydrate.
What is the SMILES notation for dodecoxybenzene;ethene;hydrate?
The canonical SMILES for dodecoxybenzene;ethene;hydrate is C=C.CCCCCCCCCCCCOc1ccccc1.O.
What is the InChIKey of dodecoxybenzene;ethene;hydrate?
The InChIKey is FLMYXIGHELUDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O.C2H4.H2O/c1-2-3-4-5-6-7-8-9-10-14-17-19-18-15-12-11-13-16-18;1-2;/h11-13,15-16H,2-10,14,17H2,1H3;1-2H2;1H2.
What are the key properties of dodecoxybenzene;ethene;hydrate?
dodecoxybenzene;ethene;hydrate has a molecular weight of 308.51 g/mol, XLogP of 5.96, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecoxybenzene;ethene;hydrate is sourced from PubChem (CID 174804981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).