1-(4-acetylphenoxy)nonadecan-2-one

C27H44O3 — CID 70227901

IUPAC1-(4-acetylphenoxy)nonadecan-2-one
SMILESCCCCCCCCCCCCCCCCCC(=O)COc1ccc(C(C)=O)cc1
InChIInChI=1S/C27H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)23-30-27-21-19-25(20-22-27)24(2)28/h19-22H,3-18,23H2,1-2H3
InChIKeyLEJIBMSDDLNFCQ-UHFFFAOYSA-N
MW416.65 g/mol
LogP8.10
Rot. Bonds20

About 1-(4-acetylphenoxy)nonadecan-2-one

1-(4-acetylphenoxy)nonadecan-2-one (PubChem CID 70227901) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is 1-(4-acetylphenoxy)nonadecan-2-one.

Molecular Properties

Compound Name1-(4-acetylphenoxy)nonadecan-2-one
PubChem CID70227901
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name1-(4-acetylphenoxy)nonadecan-2-one
SMILESCCCCCCCCCCCCCCCCCC(=O)COc1ccc(C(C)=O)cc1
InChIInChI=1S/C27H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)23-30-27-21-19-25(20-22-27)24(2)28/h19-22H,3-18,23H2,1-2H3
InChIKeyLEJIBMSDDLNFCQ-UHFFFAOYSA-N
XLogP8.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 58.10
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

1-(4-acetylphenoxy)heptan-4-one
CID 155105083
(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
CID 4732864
(4-acetylphenyl) hexanoate
CID 12627444
1-(4-bromophenoxy)hexan-2-one
CID 162197301
2-(4-nonanoylphenoxy)acetic acid
CID 139757126
2-(4-decanoylphenoxy)acetic acid
CID 606645
1,8-bis(4-methylphenoxy)octane-2,7-dione
CID 139326266
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
1-(4-propanoylphenoxy)pentan-2-one
CID 62043613
1-(4-ethoxyphenyl)dodecan-1-one
CID 146006535
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone
CID 58428302

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenoxy)nonadecan-2-one?
The IUPAC name of 1-(4-acetylphenoxy)nonadecan-2-one (CID 70227901) is 1-(4-acetylphenoxy)nonadecan-2-one.
What is the SMILES notation for 1-(4-acetylphenoxy)nonadecan-2-one?
The canonical SMILES for 1-(4-acetylphenoxy)nonadecan-2-one is CCCCCCCCCCCCCCCCCC(=O)COc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-(4-acetylphenoxy)nonadecan-2-one?
The InChIKey is LEJIBMSDDLNFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)23-30-27-21-19-25(20-22-27)24(2)28/h19-22H,3-18,23H2,1-2H3.
What are the key properties of 1-(4-acetylphenoxy)nonadecan-2-one?
1-(4-acetylphenoxy)nonadecan-2-one has a molecular weight of 416.65 g/mol, XLogP of 8.10, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenoxy)nonadecan-2-one is sourced from PubChem (CID 70227901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).