(7-hexoxynaphthalen-1-yl) acetate

C18H22O3 — CID 150519564

IUPAC(7-hexoxynaphthalen-1-yl) acetate
SMILESCCCCCCOc1ccc2cccc(OC(C)=O)c2c1
InChIInChI=1S/C18H22O3/c1-3-4-5-6-12-20-16-11-10-15-8-7-9-18(17(15)13-16)21-14(2)19/h7-11,13H,3-6,12H2,1-2H3
InChIKeyIBNNJOZTTUKDLG-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.72
Rot. Bonds7

About (7-hexoxynaphthalen-1-yl) acetate

(7-hexoxynaphthalen-1-yl) acetate (PubChem CID 150519564) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (7-hexoxynaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(7-hexoxynaphthalen-1-yl) acetate
PubChem CID150519564
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(7-hexoxynaphthalen-1-yl) acetate
SMILESCCCCCCOc1ccc2cccc(OC(C)=O)c2c1
InChIInChI=1S/C18H22O3/c1-3-4-5-6-12-20-16-11-10-15-8-7-9-18(17(15)13-16)21-14(2)19/h7-11,13H,3-6,12H2,1-2H3
InChIKeyIBNNJOZTTUKDLG-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(7-pentoxynaphthalen-1-yl)acetic acid
CID 19086042
2-(7-butoxynaphthalen-1-yl)acetic acid
CID 19085996
[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenyl] acetate
CID 18676250
1,6-dipentoxynaphthalene
CID 22144299
(7-methylnaphthalen-1-yl) acetate
CID 14143437
(10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate
CID 101463698
(10-acetyloxy-1,5-didecoxyanthracen-9-yl) acetate
CID 101463699
(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54690561
(3-hexoxyphenyl)boronic acid
CID 43145336
1-nonoxyanthracene
CID 86193569
(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003

Frequently Asked Questions

What is the IUPAC name of (7-hexoxynaphthalen-1-yl) acetate?
The IUPAC name of (7-hexoxynaphthalen-1-yl) acetate (CID 150519564) is (7-hexoxynaphthalen-1-yl) acetate.
What is the SMILES notation for (7-hexoxynaphthalen-1-yl) acetate?
The canonical SMILES for (7-hexoxynaphthalen-1-yl) acetate is CCCCCCOc1ccc2cccc(OC(C)=O)c2c1.
What is the InChIKey of (7-hexoxynaphthalen-1-yl) acetate?
The InChIKey is IBNNJOZTTUKDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-3-4-5-6-12-20-16-11-10-15-8-7-9-18(17(15)13-16)21-14(2)19/h7-11,13H,3-6,12H2,1-2H3.
What are the key properties of (7-hexoxynaphthalen-1-yl) acetate?
(7-hexoxynaphthalen-1-yl) acetate has a molecular weight of 286.37 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hexoxynaphthalen-1-yl) acetate is sourced from PubChem (CID 150519564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).