1,2,3-tributoxy-5-butylbenzene

C22H38O3 — CID 91807962

IUPAC1,2,3-tributoxy-5-butylbenzene
SMILESCCCCOc1cc(CCCC)cc(OCCCC)c1OCCCC
InChIInChI=1S/C22H38O3/c1-5-9-13-19-17-20(23-14-10-6-2)22(25-16-12-8-4)21(18-19)24-15-11-7-3/h17-18H,5-16H2,1-4H3
InChIKeyKXCMZGLRWFUUMZ-UHFFFAOYSA-N
MW350.54 g/mol
LogP6.57
Rot. Bonds15

About 1,2,3-tributoxy-5-butylbenzene

1,2,3-tributoxy-5-butylbenzene (PubChem CID 91807962) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is 1,2,3-tributoxy-5-butylbenzene.

Molecular Properties

Compound Name1,2,3-tributoxy-5-butylbenzene
PubChem CID91807962
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name1,2,3-tributoxy-5-butylbenzene
SMILESCCCCOc1cc(CCCC)cc(OCCCC)c1OCCCC
InChIInChI=1S/C22H38O3/c1-5-9-13-19-17-20(23-14-10-6-2)22(25-16-12-8-4)21(18-19)24-15-11-7-3/h17-18H,5-16H2,1-4H3
InChIKeyKXCMZGLRWFUUMZ-UHFFFAOYSA-N
XLogP6.57
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium
CID 102527795
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
2-butoxy-1-methoxy-3-(2-methoxy-4-propylphenoxy)-5-propylbenzene
CID 155512745
diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102579842
tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102393754
1,2,3-trihexadecoxy-5-[(4-iodophenoxy)methyl]benzene
CID 86004555

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tributoxy-5-butylbenzene?
The IUPAC name of 1,2,3-tributoxy-5-butylbenzene (CID 91807962) is 1,2,3-tributoxy-5-butylbenzene.
What is the SMILES notation for 1,2,3-tributoxy-5-butylbenzene?
The canonical SMILES for 1,2,3-tributoxy-5-butylbenzene is CCCCOc1cc(CCCC)cc(OCCCC)c1OCCCC.
What is the InChIKey of 1,2,3-tributoxy-5-butylbenzene?
The InChIKey is KXCMZGLRWFUUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-5-9-13-19-17-20(23-14-10-6-2)22(25-16-12-8-4)21(18-19)24-15-11-7-3/h17-18H,5-16H2,1-4H3.
What are the key properties of 1,2,3-tributoxy-5-butylbenzene?
1,2,3-tributoxy-5-butylbenzene has a molecular weight of 350.54 g/mol, XLogP of 6.57, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tributoxy-5-butylbenzene is sourced from PubChem (CID 91807962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).