1,2-di(octan-3-yloxy)benzene

C22H38O2 — CID 168861859

IUPAC1,2-di(octan-3-yloxy)benzene
SMILESCCCCCC(CC)Oc1ccccc1OC(CC)CCCCC
InChIInChI=1S/C22H38O2/c1-5-9-11-15-19(7-3)23-21-17-13-14-18-22(21)24-20(8-4)16-12-10-6-2/h13-14,17-20H,5-12,15-16H2,1-4H3
InChIKeyQROAMMOCGUVIAG-UHFFFAOYSA-N
MW334.54 g/mol
LogP7.16
Rot. Bonds14

About 1,2-di(octan-3-yloxy)benzene

1,2-di(octan-3-yloxy)benzene (PubChem CID 168861859) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 1,2-di(octan-3-yloxy)benzene.

Molecular Properties

Compound Name1,2-di(octan-3-yloxy)benzene
PubChem CID168861859
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name1,2-di(octan-3-yloxy)benzene
SMILESCCCCCC(CC)Oc1ccccc1OC(CC)CCCCC
InChIInChI=1S/C22H38O2/c1-5-9-11-15-19(7-3)23-21-17-13-14-18-22(21)24-20(8-4)16-12-10-6-2/h13-14,17-20H,5-12,15-16H2,1-4H3
InChIKeyQROAMMOCGUVIAG-UHFFFAOYSA-N
XLogP7.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 57.16
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

(E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid
CID 67842943
1-heptan-3-yloxy-2-(nitrosomethyl)benzene
CID 54200294
2-(2-methylphenoxy)octan-1-amine
CID 155313069
undecan-6-yloxybenzene
CID 130316504
1-bromo-2-hexan-3-yloxybenzene
CID 66986707
CID 175175444
CID 175175444
tetracosan-8-yloxybenzene
CID 154135377
2-tetradecan-5-yloxybenzoic acid
CID 54162173
4-octan-3-yloxyphenol
CID 54268247
N-cyclopropyl-N-methyl-2-(2-octan-3-yloxyphenyl)butanamide
CID 67552988
4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol
CID 66601019
3-(2-fluorophenoxy)nonanoic acid
CID 141243279

Frequently Asked Questions

What is the IUPAC name of 1,2-di(octan-3-yloxy)benzene?
The IUPAC name of 1,2-di(octan-3-yloxy)benzene (CID 168861859) is 1,2-di(octan-3-yloxy)benzene.
What is the SMILES notation for 1,2-di(octan-3-yloxy)benzene?
The canonical SMILES for 1,2-di(octan-3-yloxy)benzene is CCCCCC(CC)Oc1ccccc1OC(CC)CCCCC.
What is the InChIKey of 1,2-di(octan-3-yloxy)benzene?
The InChIKey is QROAMMOCGUVIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-5-9-11-15-19(7-3)23-21-17-13-14-18-22(21)24-20(8-4)16-12-10-6-2/h13-14,17-20H,5-12,15-16H2,1-4H3.
What are the key properties of 1,2-di(octan-3-yloxy)benzene?
1,2-di(octan-3-yloxy)benzene has a molecular weight of 334.54 g/mol, XLogP of 7.16, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(octan-3-yloxy)benzene is sourced from PubChem (CID 168861859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).