[4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate

C18H18O4 — CID 24974550

IUPAC[4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C)c(C(=O)C=C(C)C)c(O)c2ccccc12
InChIInChI=1S/C18H18O4/c1-10(2)9-15(20)16-11(3)18(22-12(4)19)14-8-6-5-7-13(14)17(16)21/h5-9,21H,1-4H3
InChIKeyTZZCWZYAWURYSE-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.93
Rot. Bonds3

About [4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate

[4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate (PubChem CID 24974550) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is [4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate
PubChem CID24974550
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name[4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate
SMILESCC(=O)Oc1c(C)c(C(=O)C=C(C)C)c(O)c2ccccc12
InChIInChI=1S/C18H18O4/c1-10(2)9-15(20)16-11(3)18(22-12(4)19)14-8-6-5-7-13(14)17(16)21/h5-9,21H,1-4H3
InChIKeyTZZCWZYAWURYSE-UHFFFAOYSA-N
XLogP3.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
(4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate
CID 19873003
(3-iodo-2-methylnaphthalen-1-yl) acetate
CID 118556797
[2-[(E)-4-(dimethylamino)-2-methylpent-3-en-2-yl]-4-hydroxy-3-methylnaphthalen-1-yl] acetate
CID 164565105
[4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate
CID 5379593
(2,6-dihydroxyphenyl) acetate
CID 19910305
1-(2-hydroxyphenyl)-3-methylbut-2-en-1-one
CID 15261544
(2,3-dihydroxynaphthalen-1-yl) acetate
CID 154088408
(3,4-dimethylquinolin-2-yl) acetate
CID 175492978
1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one
CID 14161321
acetic acid;phenanthrene-9,10-diol
CID 71435568
[4-acetyloxy-2-methyl-3-[(E)-2,4,6-trimethylhept-3-en-2-yl]naphthalen-1-yl] acetate
CID 164565131

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate?
The IUPAC name of [4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate (CID 24974550) is [4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate.
What is the SMILES notation for [4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate?
The canonical SMILES for [4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate is CC(=O)Oc1c(C)c(C(=O)C=C(C)C)c(O)c2ccccc12.
What is the InChIKey of [4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate?
The InChIKey is TZZCWZYAWURYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-10(2)9-15(20)16-11(3)18(22-12(4)19)14-8-6-5-7-13(14)17(16)21/h5-9,21H,1-4H3.
What are the key properties of [4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate?
[4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate has a molecular weight of 298.34 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-methyl-3-(3-methylbut-2-enoyl)naphthalen-1-yl] acetate is sourced from PubChem (CID 24974550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).