1-(4-hexylnaphthalen-1-yl)ethanone

C18H22O — CID 125472643

IUPAC1-(4-hexylnaphthalen-1-yl)ethanone
SMILESCCCCCCc1ccc(C(C)=O)c2ccccc12
InChIInChI=1S/C18H22O/c1-3-4-5-6-9-15-12-13-16(14(2)19)18-11-8-7-10-17(15)18/h7-8,10-13H,3-6,9H2,1-2H3
InChIKeyUKWCIYSLWDLLOQ-UHFFFAOYSA-N
MW254.37 g/mol
LogP5.17
Rot. Bonds6

About 1-(4-hexylnaphthalen-1-yl)ethanone

1-(4-hexylnaphthalen-1-yl)ethanone (PubChem CID 125472643) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(4-hexylnaphthalen-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-hexylnaphthalen-1-yl)ethanone
PubChem CID125472643
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name1-(4-hexylnaphthalen-1-yl)ethanone
SMILESCCCCCCc1ccc(C(C)=O)c2ccccc12
InChIInChI=1S/C18H22O/c1-3-4-5-6-9-15-12-13-16(14(2)19)18-11-8-7-10-17(15)18/h7-8,10-13H,3-6,9H2,1-2H3
InChIKeyUKWCIYSLWDLLOQ-UHFFFAOYSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.37
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
1-hexyl-4-propylnaphthalene
CID 173269452
1-(1-hexoxynaphthalen-2-yl)ethanone
CID 43474263
4,9-didodecylpicene
CID 58426566
carbonic acid;1,2-dihexylbenzene
CID 174444225
4,9-dihexylpicene
CID 58426524
carbonic acid;1,2-dioctylbenzene
CID 174715227
1-(2-octadecylphenyl)butan-1-one
CID 174561443
1-(4-ethylnaphthalen-1-yl)ethanone;1-(4-methylsulfanylnaphthalen-1-yl)ethanone
CID 161367210
1-tetradecylnaphthalene
CID 14402128
1,2-didecylnaphthalene
CID 22410831
1,2-di(icosyl)naphthalene
CID 90782201

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylnaphthalen-1-yl)ethanone?
The IUPAC name of 1-(4-hexylnaphthalen-1-yl)ethanone (CID 125472643) is 1-(4-hexylnaphthalen-1-yl)ethanone.
What is the SMILES notation for 1-(4-hexylnaphthalen-1-yl)ethanone?
The canonical SMILES for 1-(4-hexylnaphthalen-1-yl)ethanone is CCCCCCc1ccc(C(C)=O)c2ccccc12.
What is the InChIKey of 1-(4-hexylnaphthalen-1-yl)ethanone?
The InChIKey is UKWCIYSLWDLLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-3-4-5-6-9-15-12-13-16(14(2)19)18-11-8-7-10-17(15)18/h7-8,10-13H,3-6,9H2,1-2H3.
What are the key properties of 1-(4-hexylnaphthalen-1-yl)ethanone?
1-(4-hexylnaphthalen-1-yl)ethanone has a molecular weight of 254.37 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylnaphthalen-1-yl)ethanone is sourced from PubChem (CID 125472643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).