2-methyl-1-octoxy-4-phenylbenzene

C21H28O — CID 23393452

IUPAC2-methyl-1-octoxy-4-phenylbenzene
SMILESCCCCCCCCOc1ccc(-c2ccccc2)cc1C
InChIInChI=1S/C21H28O/c1-3-4-5-6-7-11-16-22-21-15-14-20(17-18(21)2)19-12-9-8-10-13-19/h8-10,12-15,17H,3-7,11,16H2,1-2H3
InChIKeyRUGSAFCWVJZXTN-UHFFFAOYSA-N
MW296.45 g/mol
LogP6.40
Rot. Bonds9

About 2-methyl-1-octoxy-4-phenylbenzene

2-methyl-1-octoxy-4-phenylbenzene (PubChem CID 23393452) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-methyl-1-octoxy-4-phenylbenzene.

Molecular Properties

Compound Name2-methyl-1-octoxy-4-phenylbenzene
PubChem CID23393452
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name2-methyl-1-octoxy-4-phenylbenzene
SMILESCCCCCCCCOc1ccc(-c2ccccc2)cc1C
InChIInChI=1S/C21H28O/c1-3-4-5-6-7-11-16-22-21-15-14-20(17-18(21)2)19-12-9-8-10-13-19/h8-10,12-15,17H,3-7,11,16H2,1-2H3
InChIKeyRUGSAFCWVJZXTN-UHFFFAOYSA-N
XLogP6.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 56.40
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

1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849
4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile
CID 102440643
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
1-methyl-2-pentadecoxybenzene
CID 154641785
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
2-butoxy-5-phenylaniline
CID 54853554
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
N-(2-pentoxy-5-phenylphenyl)formamide
CID 168653759
1-pentoxy-4-phenylbenzene
CID 7021155
ethane;1-methyl-2-pentoxybenzene
CID 143283195

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-octoxy-4-phenylbenzene?
The IUPAC name of 2-methyl-1-octoxy-4-phenylbenzene (CID 23393452) is 2-methyl-1-octoxy-4-phenylbenzene.
What is the SMILES notation for 2-methyl-1-octoxy-4-phenylbenzene?
The canonical SMILES for 2-methyl-1-octoxy-4-phenylbenzene is CCCCCCCCOc1ccc(-c2ccccc2)cc1C.
What is the InChIKey of 2-methyl-1-octoxy-4-phenylbenzene?
The InChIKey is RUGSAFCWVJZXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-3-4-5-6-7-11-16-22-21-15-14-20(17-18(21)2)19-12-9-8-10-13-19/h8-10,12-15,17H,3-7,11,16H2,1-2H3.
What are the key properties of 2-methyl-1-octoxy-4-phenylbenzene?
2-methyl-1-octoxy-4-phenylbenzene has a molecular weight of 296.45 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-octoxy-4-phenylbenzene is sourced from PubChem (CID 23393452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).