1-[3,4-di(nonoxy)phenyl]ethanone

C26H44O3 — CID 23127426

IUPAC1-[3,4-di(nonoxy)phenyl]ethanone
SMILESCCCCCCCCCOc1ccc(C(C)=O)cc1OCCCCCCCCC
InChIInChI=1S/C26H44O3/c1-4-6-8-10-12-14-16-20-28-25-19-18-24(23(3)27)22-26(25)29-21-17-15-13-11-9-7-5-2/h18-19,22H,4-17,20-21H2,1-3H3
InChIKeyXLBVSMCFXYWVGQ-UHFFFAOYSA-N
MW404.64 g/mol
LogP8.15
Rot. Bonds19

About 1-[3,4-di(nonoxy)phenyl]ethanone

1-[3,4-di(nonoxy)phenyl]ethanone (PubChem CID 23127426) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 1-[3,4-di(nonoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3,4-di(nonoxy)phenyl]ethanone
PubChem CID23127426
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name1-[3,4-di(nonoxy)phenyl]ethanone
SMILESCCCCCCCCCOc1ccc(C(C)=O)cc1OCCCCCCCCC
InChIInChI=1S/C26H44O3/c1-4-6-8-10-12-14-16-20-28-25-19-18-24(23(3)27)22-26(25)29-21-17-15-13-11-9-7-5-2/h18-19,22H,4-17,20-21H2,1-3H3
InChIKeyXLBVSMCFXYWVGQ-UHFFFAOYSA-N
XLogP8.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3,4-di(nonoxy)phenyl]ethanone 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-(3,4-diheptoxyphenyl)ethanone
CID 23127596
3,4-di(tridecoxy)benzoic acid
CID 66940296
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
2-amino-1-(3,4-dioctoxyphenyl)ethanone
CID 170860475
methyl 5-acetyl-2-pentoxybenzoate
CID 121004853
1-(4-pentoxy-3-prop-2-enylphenyl)ethanone
CID 54849741
1-(4-butoxy-3-ethylphenyl)ethanone
CID 90741782
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-di(nonoxy)phenyl]ethanone?
The IUPAC name of 1-[3,4-di(nonoxy)phenyl]ethanone (CID 23127426) is 1-[3,4-di(nonoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3,4-di(nonoxy)phenyl]ethanone?
The canonical SMILES for 1-[3,4-di(nonoxy)phenyl]ethanone is CCCCCCCCCOc1ccc(C(C)=O)cc1OCCCCCCCCC.
What is the InChIKey of 1-[3,4-di(nonoxy)phenyl]ethanone?
The InChIKey is XLBVSMCFXYWVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-4-6-8-10-12-14-16-20-28-25-19-18-24(23(3)27)22-26(25)29-21-17-15-13-11-9-7-5-2/h18-19,22H,4-17,20-21H2,1-3H3.
What are the key properties of 1-[3,4-di(nonoxy)phenyl]ethanone?
1-[3,4-di(nonoxy)phenyl]ethanone has a molecular weight of 404.64 g/mol, XLogP of 8.15, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-di(nonoxy)phenyl]ethanone is sourced from PubChem (CID 23127426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).