hexyl 2-(6-acetylnaphthalen-2-yl)acetate

C20H24O3 — CID 21412609

IUPAChexyl 2-(6-acetylnaphthalen-2-yl)acetate
SMILESCCCCCCOC(=O)Cc1ccc2cc(C(C)=O)ccc2c1
InChIInChI=1S/C20H24O3/c1-3-4-5-6-11-23-20(22)13-16-7-8-19-14-17(15(2)21)9-10-18(19)12-16/h7-10,12,14H,3-6,11,13H2,1-2H3
InChIKeyKJKZGLGSMMRONU-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.71
Rot. Bonds8

About hexyl 2-(6-acetylnaphthalen-2-yl)acetate

hexyl 2-(6-acetylnaphthalen-2-yl)acetate (PubChem CID 21412609) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is hexyl 2-(6-acetylnaphthalen-2-yl)acetate.

Molecular Properties

Compound Namehexyl 2-(6-acetylnaphthalen-2-yl)acetate
PubChem CID21412609
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Namehexyl 2-(6-acetylnaphthalen-2-yl)acetate
SMILESCCCCCCOC(=O)Cc1ccc2cc(C(C)=O)ccc2c1
InChIInChI=1S/C20H24O3/c1-3-4-5-6-11-23-20(22)13-16-7-8-19-14-17(15(2)21)9-10-18(19)12-16/h7-10,12,14H,3-6,11,13H2,1-2H3
InChIKeyKJKZGLGSMMRONU-UHFFFAOYSA-N
XLogP4.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.71
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

dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
octyl 6-(bromomethyl)naphthalene-2-carboxylate
CID 86195191
decyl 2-[4-(4-methoxyphenyl)phenyl]acetate
CID 121329524
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
1-(6-ethylnaphthalen-2-yl)ethanone
CID 23046884
hexadecyl 2-(3,5-dihydroxyphenyl)acetate
CID 155147414
2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate
CID 22133493
decyl 2-(4-phenylphenyl)acetate
CID 121280824
decyl 2-[4-(4-propylphenyl)phenyl]acetate
CID 121329523
5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate
CID 91707426
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(6-acetylnaphthalen-2-yl)acetate?
The IUPAC name of hexyl 2-(6-acetylnaphthalen-2-yl)acetate (CID 21412609) is hexyl 2-(6-acetylnaphthalen-2-yl)acetate.
What is the SMILES notation for hexyl 2-(6-acetylnaphthalen-2-yl)acetate?
The canonical SMILES for hexyl 2-(6-acetylnaphthalen-2-yl)acetate is CCCCCCOC(=O)Cc1ccc2cc(C(C)=O)ccc2c1.
What is the InChIKey of hexyl 2-(6-acetylnaphthalen-2-yl)acetate?
The InChIKey is KJKZGLGSMMRONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-3-4-5-6-11-23-20(22)13-16-7-8-19-14-17(15(2)21)9-10-18(19)12-16/h7-10,12,14H,3-6,11,13H2,1-2H3.
What are the key properties of hexyl 2-(6-acetylnaphthalen-2-yl)acetate?
hexyl 2-(6-acetylnaphthalen-2-yl)acetate has a molecular weight of 312.41 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(6-acetylnaphthalen-2-yl)acetate is sourced from PubChem (CID 21412609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).