1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone

C42H74O4 — CID 101035610

IUPAC1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
SMILESCCCCCCCCCCCCCCCCOc1cc(C(C)=O)c(OCCCCCCCCCCCCCCCC)cc1C(C)=O
InChIInChI=1S/C42H74O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45-41-35-40(38(4)44)42(36-39(41)37(3)43)46-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36H,5-34H2,1-4H3
InChIKeyGQNFDTATRZWYSX-UHFFFAOYSA-N
MW643.05 g/mol
LogP13.81
Rot. Bonds34

About 1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone

1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone (PubChem CID 101035610) has the molecular formula C42H74O4 and a molecular weight of 643.05 g/mol. Its IUPAC name is 1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
PubChem CID101035610
Molecular FormulaC42H74O4
Molecular Weight643.05 g/mol
Exact Mass642.56
IUPAC Name1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
SMILESCCCCCCCCCCCCCCCCOc1cc(C(C)=O)c(OCCCCCCCCCCCCCCCC)cc1C(C)=O
InChIInChI=1S/C42H74O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45-41-35-40(38(4)44)42(36-39(41)37(3)43)46-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36H,5-34H2,1-4H3
InChIKeyGQNFDTATRZWYSX-UHFFFAOYSA-N
XLogP13.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.05
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hexoxy-4-methylphenyl)ethanone
CID 60778715
2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride
CID 101166018
1-(5-amino-2-octoxyphenyl)ethanone
CID 26223
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
1-(4-bromo-2-pentoxyphenyl)ethanone
CID 82972299
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
1-(2-decoxy-5-phenylmethoxyphenyl)ethanone
CID 86036913
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
2-octadecoxyterephthalic acid
CID 142668937
1,2,4,5-tetrakis-decoxybenzene
CID 10556791

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone?
The IUPAC name of 1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone (CID 101035610) is 1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone.
What is the SMILES notation for 1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone?
The canonical SMILES for 1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone is CCCCCCCCCCCCCCCCOc1cc(C(C)=O)c(OCCCCCCCCCCCCCCCC)cc1C(C)=O.
What is the InChIKey of 1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone?
The InChIKey is GQNFDTATRZWYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45-41-35-40(38(4)44)42(36-39(41)37(3)43)46-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36H,5-34H2,1-4H3.
What are the key properties of 1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone?
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone has a molecular weight of 643.05 g/mol, XLogP of 13.81, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone is sourced from PubChem (CID 101035610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).