(5-acetyloxy-1-methylnaphthalen-2-yl) acetate

C15H14O4 — CID 68947092

IUPAC(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
SMILESCC(=O)Oc1ccc2c(OC(C)=O)cccc2c1C
InChIInChI=1S/C15H14O4/c1-9-12-5-4-6-15(19-11(3)17)13(12)7-8-14(9)18-10(2)16/h4-8H,1-3H3
InChIKeyDTKUICODWICMPV-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.00
Rot. Bonds2

About (5-acetyloxy-1-methylnaphthalen-2-yl) acetate

(5-acetyloxy-1-methylnaphthalen-2-yl) acetate (PubChem CID 68947092) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is (5-acetyloxy-1-methylnaphthalen-2-yl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
PubChem CID68947092
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
SMILESCC(=O)Oc1ccc2c(OC(C)=O)cccc2c1C
InChIInChI=1S/C15H14O4/c1-9-12-5-4-6-15(19-11(3)17)13(12)7-8-14(9)18-10(2)16/h4-8H,1-3H3
InChIKeyDTKUICODWICMPV-UHFFFAOYSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-2,3-dimethylphenyl) acetate
CID 88936009
3-acetyloxy-2-methylbenzoic acid
CID 3798557
(6-methylnaphthalen-1-yl) acetate
CID 14143439
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
triphenylen-1-yl acetate
CID 87276472
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(4-formylnaphthalen-1-yl) acetate
CID 15584813
3-acetyloxy-2-methylbenzoic acid;hydrochloride
CID 172770028
(4-methyldibenzothiophen-3-yl) acetate
CID 59573083
(2-acetyloxy-3-fluorophenyl) acetate
CID 540078
(6-propan-2-ylnaphthalen-1-yl) acetate
CID 66701669
(7-methylnaphthalen-1-yl) acetate
CID 14143437

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-1-methylnaphthalen-2-yl) acetate?
The IUPAC name of (5-acetyloxy-1-methylnaphthalen-2-yl) acetate (CID 68947092) is (5-acetyloxy-1-methylnaphthalen-2-yl) acetate.
What is the SMILES notation for (5-acetyloxy-1-methylnaphthalen-2-yl) acetate?
The canonical SMILES for (5-acetyloxy-1-methylnaphthalen-2-yl) acetate is CC(=O)Oc1ccc2c(OC(C)=O)cccc2c1C.
What is the InChIKey of (5-acetyloxy-1-methylnaphthalen-2-yl) acetate?
The InChIKey is DTKUICODWICMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-9-12-5-4-6-15(19-11(3)17)13(12)7-8-14(9)18-10(2)16/h4-8H,1-3H3.
What are the key properties of (5-acetyloxy-1-methylnaphthalen-2-yl) acetate?
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate has a molecular weight of 258.27 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-1-methylnaphthalen-2-yl) acetate is sourced from PubChem (CID 68947092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).