1-methyl-3-octoxy-5-(2-propyloctoxy)benzene

C26H46O2 — CID 139564676

IUPAC1-methyl-3-octoxy-5-(2-propyloctoxy)benzene
SMILESCCCCCCCCOc1cc(C)cc(OCC(CCC)CCCCCC)c1
InChIInChI=1S/C26H46O2/c1-5-8-10-12-13-15-18-27-25-19-23(4)20-26(21-25)28-22-24(16-7-3)17-14-11-9-6-2/h19-21,24H,5-18,22H2,1-4H3
InChIKeyWPRSISTXRJZFDZ-UHFFFAOYSA-N
MW390.65 g/mol
LogP8.50
Rot. Bonds18

About 1-methyl-3-octoxy-5-(2-propyloctoxy)benzene

1-methyl-3-octoxy-5-(2-propyloctoxy)benzene (PubChem CID 139564676) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is 1-methyl-3-octoxy-5-(2-propyloctoxy)benzene.

Molecular Properties

Compound Name1-methyl-3-octoxy-5-(2-propyloctoxy)benzene
PubChem CID139564676
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Name1-methyl-3-octoxy-5-(2-propyloctoxy)benzene
SMILESCCCCCCCCOc1cc(C)cc(OCC(CCC)CCCCCC)c1
InChIInChI=1S/C26H46O2/c1-5-8-10-12-13-15-18-27-25-19-23(4)20-26(21-25)28-22-24(16-7-3)17-14-11-9-6-2/h19-21,24H,5-18,22H2,1-4H3
InChIKeyWPRSISTXRJZFDZ-UHFFFAOYSA-N
XLogP8.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-decoxy-5-methylphenol
CID 107679752
1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
CID 97290699
[2,3-dichloro-4-(3-methyl-5-pentoxyphenoxy)butyl] dihydrogen phosphite
CID 67736809
1-butoxy-3-methoxy-5-methylbenzene
CID 118268625
1-butoxy-3,5-dimethylbenzene;methanamine
CID 142103581
1-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580
1,3,5-tributoxybenzene
CID 15933337
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
6-(heptoxymethyl)tridecane
CID 87840359
15-propyl-1-(15-propylhentriacontoxy)hentriacontane
CID 57489427
7-(nonoxymethyl)pentadecane
CID 86224814

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octoxy-5-(2-propyloctoxy)benzene?
The IUPAC name of 1-methyl-3-octoxy-5-(2-propyloctoxy)benzene (CID 139564676) is 1-methyl-3-octoxy-5-(2-propyloctoxy)benzene.
What is the SMILES notation for 1-methyl-3-octoxy-5-(2-propyloctoxy)benzene?
The canonical SMILES for 1-methyl-3-octoxy-5-(2-propyloctoxy)benzene is CCCCCCCCOc1cc(C)cc(OCC(CCC)CCCCCC)c1.
What is the InChIKey of 1-methyl-3-octoxy-5-(2-propyloctoxy)benzene?
The InChIKey is WPRSISTXRJZFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O2/c1-5-8-10-12-13-15-18-27-25-19-23(4)20-26(21-25)28-22-24(16-7-3)17-14-11-9-6-2/h19-21,24H,5-18,22H2,1-4H3.
What are the key properties of 1-methyl-3-octoxy-5-(2-propyloctoxy)benzene?
1-methyl-3-octoxy-5-(2-propyloctoxy)benzene has a molecular weight of 390.65 g/mol, XLogP of 8.50, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octoxy-5-(2-propyloctoxy)benzene is sourced from PubChem (CID 139564676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).