1-(4-pentoxyphenyl)ethanone;1,4-xylene

C21H28O2 — CID 142206673

IUPAC1-(4-pentoxyphenyl)ethanone;1,4-xylene
SMILESCCCCCOc1ccc(C(C)=O)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C13H18O2.C8H10/c1-3-4-5-10-15-13-8-6-12(7-9-13)11(2)14;1-7-3-5-8(2)6-4-7/h6-9H,3-5,10H2,1-2H3;3-6H,1-2H3
InChIKeyYBPICWKBUNDOAD-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.76
Rot. Bonds6

About 1-(4-pentoxyphenyl)ethanone;1,4-xylene

1-(4-pentoxyphenyl)ethanone;1,4-xylene (PubChem CID 142206673) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-(4-pentoxyphenyl)ethanone;1,4-xylene.

Molecular Properties

Compound Name1-(4-pentoxyphenyl)ethanone;1,4-xylene
PubChem CID142206673
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name1-(4-pentoxyphenyl)ethanone;1,4-xylene
SMILESCCCCCOc1ccc(C(C)=O)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C13H18O2.C8H10/c1-3-4-5-10-15-13-8-6-12(7-9-13)11(2)14;1-7-3-5-8(2)6-4-7/h6-9H,3-5,10H2,1-2H3;3-6H,1-2H3
InChIKeyYBPICWKBUNDOAD-UHFFFAOYSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.76
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

(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
(4-acetylphenyl) 2-(4-pentoxyphenoxy)acetate
CID 4732864
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
S-(4-methylphenyl) 4-hexoxybenzenecarbothioate
CID 71385543
1-[4-[5-(4-hexoxyphenyl)-2-pyridinyl]phenyl]ethanone
CID 58428302
2-(4-acetylphenoxy)acetic acid;butane;1-butoxy-4-methylbenzene;2-methylhexane
CID 142884779
1-(4-butoxyphenyl)-2-(4-methylphenyl)ethanone
CID 63527517
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentoxyphenyl)ethanone;1,4-xylene?
The IUPAC name of 1-(4-pentoxyphenyl)ethanone;1,4-xylene (CID 142206673) is 1-(4-pentoxyphenyl)ethanone;1,4-xylene.
What is the SMILES notation for 1-(4-pentoxyphenyl)ethanone;1,4-xylene?
The canonical SMILES for 1-(4-pentoxyphenyl)ethanone;1,4-xylene is CCCCCOc1ccc(C(C)=O)cc1.Cc1ccc(C)cc1.
What is the InChIKey of 1-(4-pentoxyphenyl)ethanone;1,4-xylene?
The InChIKey is YBPICWKBUNDOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C8H10/c1-3-4-5-10-15-13-8-6-12(7-9-13)11(2)14;1-7-3-5-8(2)6-4-7/h6-9H,3-5,10H2,1-2H3;3-6H,1-2H3.
What are the key properties of 1-(4-pentoxyphenyl)ethanone;1,4-xylene?
1-(4-pentoxyphenyl)ethanone;1,4-xylene has a molecular weight of 312.45 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentoxyphenyl)ethanone;1,4-xylene is sourced from PubChem (CID 142206673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).