1-butyl-3,5-di(undecoxy)benzene

C32H58O2 — CID 173166651

IUPAC1-butyl-3,5-di(undecoxy)benzene
SMILESCCCCCCCCCCCOc1cc(CCCC)cc(OCCCCCCCCCCC)c1
InChIInChI=1S/C32H58O2/c1-4-7-10-12-14-16-18-20-22-25-33-31-27-30(24-9-6-3)28-32(29-31)34-26-23-21-19-17-15-13-11-8-5-2/h27-29H,4-26H2,1-3H3
InChIKeyQWWMQLAHIAHVTB-UHFFFAOYSA-N
MW474.81 g/mol
LogP10.85
Rot. Bonds25

About 1-butyl-3,5-di(undecoxy)benzene

1-butyl-3,5-di(undecoxy)benzene (PubChem CID 173166651) has the molecular formula C32H58O2 and a molecular weight of 474.81 g/mol. Its IUPAC name is 1-butyl-3,5-di(undecoxy)benzene.

Molecular Properties

Compound Name1-butyl-3,5-di(undecoxy)benzene
PubChem CID173166651
Molecular FormulaC32H58O2
Molecular Weight474.81 g/mol
Exact Mass474.44
IUPAC Name1-butyl-3,5-di(undecoxy)benzene
SMILESCCCCCCCCCCCOc1cc(CCCC)cc(OCCCCCCCCCCC)c1
InChIInChI=1S/C32H58O2/c1-4-7-10-12-14-16-18-20-22-25-33-31-27-30(24-9-6-3)28-32(29-31)34-26-23-21-19-17-15-13-11-8-5-2/h27-29H,4-26H2,1-3H3
InChIKeyQWWMQLAHIAHVTB-UHFFFAOYSA-N
XLogP10.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.81
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butyl-3,5-di(undecoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-butyl-3,5-diheptoxybenzene
CID 91325989
1-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580
(3,5-dipentoxyphenyl)methanol
CID 121005447
(3-butoxy-5-butylphenyl)methanol
CID 118269486
[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
6-[3-[[3-ethyl-5-[[3-hexoxy-5-(6-hydroxyhexyl)phenyl]methoxy]phenoxy]methyl]-5-hexoxyphenyl]hexan-1-ol
CID 162478349
3-[3-(3-amino-3-oxopropoxy)-5-butylphenoxy]propanamide
CID 21019528
4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
CID 101315413
1-but-1-ynyl-3-decoxy-5-pentadecylbenzene
CID 176949233
1,3,5-tributoxybenzene
CID 15933337
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5-di(undecoxy)benzene?
The IUPAC name of 1-butyl-3,5-di(undecoxy)benzene (CID 173166651) is 1-butyl-3,5-di(undecoxy)benzene.
What is the SMILES notation for 1-butyl-3,5-di(undecoxy)benzene?
The canonical SMILES for 1-butyl-3,5-di(undecoxy)benzene is CCCCCCCCCCCOc1cc(CCCC)cc(OCCCCCCCCCCC)c1.
What is the InChIKey of 1-butyl-3,5-di(undecoxy)benzene?
The InChIKey is QWWMQLAHIAHVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O2/c1-4-7-10-12-14-16-18-20-22-25-33-31-27-30(24-9-6-3)28-32(29-31)34-26-23-21-19-17-15-13-11-8-5-2/h27-29H,4-26H2,1-3H3.
What are the key properties of 1-butyl-3,5-di(undecoxy)benzene?
1-butyl-3,5-di(undecoxy)benzene has a molecular weight of 474.81 g/mol, XLogP of 10.85, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5-di(undecoxy)benzene is sourced from PubChem (CID 173166651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).