2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene

C21H28O2 — CID 165016144

IUPAC2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene
SMILESCCCCOc1cc(-c2ccc(C)c(OCCC)c2)ccc1C
InChIInChI=1S/C21H28O2/c1-5-7-13-23-21-15-19(11-9-17(21)4)18-10-8-16(3)20(14-18)22-12-6-2/h8-11,14-15H,5-7,12-13H2,1-4H3
InChIKeyCIQUERWGOIXIKC-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.94
Rot. Bonds8

About 2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene

2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene (PubChem CID 165016144) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene.

Molecular Properties

Compound Name2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene
PubChem CID165016144
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene
SMILESCCCCOc1cc(-c2ccc(C)c(OCCC)c2)ccc1C
InChIInChI=1S/C21H28O2/c1-5-7-13-23-21-15-19(11-9-17(21)4)18-10-8-16(3)20(14-18)22-12-6-2/h8-11,14-15H,5-7,12-13H2,1-4H3
InChIKeyCIQUERWGOIXIKC-UHFFFAOYSA-N
XLogP5.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.94
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-butoxy-4-methylphenol
CID 54016675
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
1,4-dimethyl-2-pentoxybenzene
CID 59184214
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
3-butoxy-4-methylbenzaldehyde
CID 91636264
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
1-methyl-4-propan-2-yl-2-propoxybenzene
CID 78907679
3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 167151939
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
3-hexadecoxy-4-methylaniline
CID 57081496
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene?
The IUPAC name of 2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene (CID 165016144) is 2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene.
What is the SMILES notation for 2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene?
The canonical SMILES for 2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene is CCCCOc1cc(-c2ccc(C)c(OCCC)c2)ccc1C.
What is the InChIKey of 2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene?
The InChIKey is CIQUERWGOIXIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-5-7-13-23-21-15-19(11-9-17(21)4)18-10-8-16(3)20(14-18)22-12-6-2/h8-11,14-15H,5-7,12-13H2,1-4H3.
What are the key properties of 2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene?
2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene has a molecular weight of 312.45 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene is sourced from PubChem (CID 165016144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).