[3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate

C19H22O4 — CID 162820147

IUPAC[3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc2c(C)ccc(C)c2cc1C(C)(C)OC(C)=O
InChIInChI=1S/C19H22O4/c1-11-7-8-12(2)16-10-18(22-13(3)20)17(9-15(11)16)19(5,6)23-14(4)21/h7-10H,1-6H3
InChIKeyKERQGMIJCAPSCY-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.18
Rot. Bonds3

About [3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate

[3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate (PubChem CID 162820147) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is [3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate
PubChem CID162820147
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name[3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc2c(C)ccc(C)c2cc1C(C)(C)OC(C)=O
InChIInChI=1S/C19H22O4/c1-11-7-8-12(2)16-10-18(22-13(3)20)17(9-15(11)16)19(5,6)23-14(4)21/h7-10H,1-6H3
InChIKeyKERQGMIJCAPSCY-UHFFFAOYSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate?
The IUPAC name of [3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate (CID 162820147) is [3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate.
What is the SMILES notation for [3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate?
The canonical SMILES for [3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate is CC(=O)Oc1cc2c(C)ccc(C)c2cc1C(C)(C)OC(C)=O.
What is the InChIKey of [3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate?
The InChIKey is KERQGMIJCAPSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-11-7-8-12(2)16-10-18(22-13(3)20)17(9-15(11)16)19(5,6)23-14(4)21/h7-10H,1-6H3.
What are the key properties of [3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate?
[3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate has a molecular weight of 314.38 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-acetyloxypropan-2-yl)-5,8-dimethylnaphthalen-2-yl] acetate is sourced from PubChem (CID 162820147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).