[2-methoxy-1-(3-methylbutyl)-4-oxonaphthalen-1-yl]methyl acetate

C19H24O4 — CID 68873688

IUPAC[2-methoxy-1-(3-methylbutyl)-4-oxonaphthalen-1-yl]methyl acetate
SMILESCOC1=CC(=O)c2ccccc2C1(CCC(C)C)COC(C)=O
InChIInChI=1S/C19H24O4/c1-13(2)9-10-19(12-23-14(3)20)16-8-6-5-7-15(16)17(21)11-18(19)22-4/h5-8,11,13H,9-10,12H2,1-4H3
InChIKeyALSCBSCTZPYTJQ-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.65
Rot. Bonds6

About [2-methoxy-1-(3-methylbutyl)-4-oxonaphthalen-1-yl]methyl acetate

[2-methoxy-1-(3-methylbutyl)-4-oxonaphthalen-1-yl]methyl acetate (PubChem CID 68873688) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is [2-methoxy-1-(3-methylbutyl)-4-oxonaphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[2-methoxy-1-(3-methylbutyl)-4-oxonaphthalen-1-yl]methyl acetate
PubChem CID68873688
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name[2-methoxy-1-(3-methylbutyl)-4-oxonaphthalen-1-yl]methyl acetate
SMILESCOC1=CC(=O)c2ccccc2C1(CCC(C)C)COC(C)=O
InChIInChI=1S/C19H24O4/c1-13(2)9-10-19(12-23-14(3)20)16-8-6-5-7-15(16)17(21)11-18(19)22-4/h5-8,11,13H,9-10,12H2,1-4H3
InChIKeyALSCBSCTZPYTJQ-UHFFFAOYSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-1-(3-methylbutyl)-4-oxonaphthalen-1-yl]methyl acetate?
The IUPAC name of [2-methoxy-1-(3-methylbutyl)-4-oxonaphthalen-1-yl]methyl acetate (CID 68873688) is [2-methoxy-1-(3-methylbutyl)-4-oxonaphthalen-1-yl]methyl acetate.
What is the SMILES notation for [2-methoxy-1-(3-methylbutyl)-4-oxonaphthalen-1-yl]methyl acetate?
The canonical SMILES for [2-methoxy-1-(3-methylbutyl)-4-oxonaphthalen-1-yl]methyl acetate is COC1=CC(=O)c2ccccc2C1(CCC(C)C)COC(C)=O.
What is the InChIKey of [2-methoxy-1-(3-methylbutyl)-4-oxonaphthalen-1-yl]methyl acetate?
The InChIKey is ALSCBSCTZPYTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-13(2)9-10-19(12-23-14(3)20)16-8-6-5-7-15(16)17(21)11-18(19)22-4/h5-8,11,13H,9-10,12H2,1-4H3.
What are the key properties of [2-methoxy-1-(3-methylbutyl)-4-oxonaphthalen-1-yl]methyl acetate?
[2-methoxy-1-(3-methylbutyl)-4-oxonaphthalen-1-yl]methyl acetate has a molecular weight of 316.40 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-1-(3-methylbutyl)-4-oxonaphthalen-1-yl]methyl acetate is sourced from PubChem (CID 68873688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).