1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone

C23H30O2 — CID 150349421

IUPAC1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone
SMILESCCC(C)CCCCCOc1ccc(-c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C23H30O2/c1-4-18(2)8-6-5-7-17-25-23-15-13-22(14-16-23)21-11-9-20(10-12-21)19(3)24/h9-16,18H,4-8,17H2,1-3H3
InChIKeyGTKMRNBFDSMPFV-UHFFFAOYSA-N
MW338.49 g/mol
LogP6.54
Rot. Bonds10

About 1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone

1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone (PubChem CID 150349421) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is 1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone
PubChem CID150349421
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone
SMILESCCC(C)CCCCCOc1ccc(-c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C23H30O2/c1-4-18(2)8-6-5-7-17-25-23-15-13-22(14-16-23)21-11-9-20(10-12-21)19(3)24/h9-16,18H,4-8,17H2,1-3H3
InChIKeyGTKMRNBFDSMPFV-UHFFFAOYSA-N
XLogP6.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.54
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

1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392
(4-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651
(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
CID 54447815
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone (CID 150349421) is 1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone is CCC(C)CCCCCOc1ccc(-c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone?
The InChIKey is GTKMRNBFDSMPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O2/c1-4-18(2)8-6-5-7-17-25-23-15-13-22(14-16-23)21-11-9-20(10-12-21)19(3)24/h9-16,18H,4-8,17H2,1-3H3.
What are the key properties of 1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone?
1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone has a molecular weight of 338.49 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone is sourced from PubChem (CID 150349421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).