(6-octylnaphthalen-2-yl) acetate

C20H26O2 — CID 23026286

IUPAC(6-octylnaphthalen-2-yl) acetate
SMILESCCCCCCCCc1ccc2cc(OC(C)=O)ccc2c1
InChIInChI=1S/C20H26O2/c1-3-4-5-6-7-8-9-17-10-11-19-15-20(22-16(2)21)13-12-18(19)14-17/h10-15H,3-9H2,1-2H3
InChIKeyGNYLLRAEBFFKJZ-UHFFFAOYSA-N
MW298.43 g/mol
LogP5.67
Rot. Bonds8

About (6-octylnaphthalen-2-yl) acetate

(6-octylnaphthalen-2-yl) acetate (PubChem CID 23026286) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (6-octylnaphthalen-2-yl) acetate.

Molecular Properties

Compound Name(6-octylnaphthalen-2-yl) acetate
PubChem CID23026286
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(6-octylnaphthalen-2-yl) acetate
SMILESCCCCCCCCc1ccc2cc(OC(C)=O)ccc2c1
InChIInChI=1S/C20H26O2/c1-3-4-5-6-7-8-9-17-10-11-19-15-20(22-16(2)21)13-12-18(19)14-17/h10-15H,3-9H2,1-2H3
InChIKeyGNYLLRAEBFFKJZ-UHFFFAOYSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-decylphenyl) acetate
CID 57064765
(7-pentylphenanthren-2-yl) 2-methylprop-2-enoate
CID 88945223
(7-icosylphenanthren-2-yl) 5-methyl-4-oxohexanoate
CID 59866695
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
(6-tridecylnaphthalen-2-yl) sulfite
CID 174869132
4-naphthalen-2-ylbutyl nonyl carbonate
CID 102088379
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
(6-benzylnaphthalen-2-yl) acetate
CID 132602814
2-octylanthracene
CID 23131226
ethane;2-hexylnaphthalene
CID 142191207
heptane;methane;2-(6-methylnaphthalen-2-yl)ethyl acetate
CID 160532911

Frequently Asked Questions

What is the IUPAC name of (6-octylnaphthalen-2-yl) acetate?
The IUPAC name of (6-octylnaphthalen-2-yl) acetate (CID 23026286) is (6-octylnaphthalen-2-yl) acetate.
What is the SMILES notation for (6-octylnaphthalen-2-yl) acetate?
The canonical SMILES for (6-octylnaphthalen-2-yl) acetate is CCCCCCCCc1ccc2cc(OC(C)=O)ccc2c1.
What is the InChIKey of (6-octylnaphthalen-2-yl) acetate?
The InChIKey is GNYLLRAEBFFKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-3-4-5-6-7-8-9-17-10-11-19-15-20(22-16(2)21)13-12-18(19)14-17/h10-15H,3-9H2,1-2H3.
What are the key properties of (6-octylnaphthalen-2-yl) acetate?
(6-octylnaphthalen-2-yl) acetate has a molecular weight of 298.43 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-octylnaphthalen-2-yl) acetate is sourced from PubChem (CID 23026286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).