(5-hydroxynaphthalen-1-yl) 2-methylprop-2-eneperoxoate

C14H12O4 — CID 87079463

IUPAC(5-hydroxynaphthalen-1-yl) 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOc1cccc2c(O)cccc12
InChIInChI=1S/C14H12O4/c1-9(2)14(16)18-17-13-8-4-5-10-11(13)6-3-7-12(10)15/h3-8,15H,1H2,2H3
InChIKeyIKXVJFLKWXAZCT-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.96
Rot. Bonds3

About (5-hydroxynaphthalen-1-yl) 2-methylprop-2-eneperoxoate

(5-hydroxynaphthalen-1-yl) 2-methylprop-2-eneperoxoate (PubChem CID 87079463) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is (5-hydroxynaphthalen-1-yl) 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Name(5-hydroxynaphthalen-1-yl) 2-methylprop-2-eneperoxoate
PubChem CID87079463
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name(5-hydroxynaphthalen-1-yl) 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOc1cccc2c(O)cccc12
InChIInChI=1S/C14H12O4/c1-9(2)14(16)18-17-13-8-4-5-10-11(13)6-3-7-12(10)15/h3-8,15H,1H2,2H3
InChIKeyIKXVJFLKWXAZCT-UHFFFAOYSA-N
XLogP2.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-2-iodophenyl) 2-methylprop-2-enoate
CID 162497593
(5,7-dihydroxynaphthalen-1-yl) 2-methylprop-2-enoate;bis(yttrium)
CID 59524605
5-aminonaphthalen-1-ol;[5-(2-methylprop-2-enoylamino)naphthalen-1-yl] 2-methylprop-2-enoate
CID 161447927
2-methylprop-2-enoyloxymethyl 5-hydroxynaphthalene-1-carboxylate
CID 129174161
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419
formaldehyde;naphthalene-1,5-diol
CID 21419428
naphthalen-1-yl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174897814
naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate
CID 140561168
5-but-2-en-2-yloxynaphthalen-1-ol
CID 151580467
[5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate
CID 89353927
(4-chloronaphthalen-1-yl) 2-methylprop-2-enoate
CID 13195611
(7-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;yttrium
CID 59524574

Frequently Asked Questions

What is the IUPAC name of (5-hydroxynaphthalen-1-yl) 2-methylprop-2-eneperoxoate?
The IUPAC name of (5-hydroxynaphthalen-1-yl) 2-methylprop-2-eneperoxoate (CID 87079463) is (5-hydroxynaphthalen-1-yl) 2-methylprop-2-eneperoxoate.
What is the SMILES notation for (5-hydroxynaphthalen-1-yl) 2-methylprop-2-eneperoxoate?
The canonical SMILES for (5-hydroxynaphthalen-1-yl) 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOc1cccc2c(O)cccc12.
What is the InChIKey of (5-hydroxynaphthalen-1-yl) 2-methylprop-2-eneperoxoate?
The InChIKey is IKXVJFLKWXAZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-9(2)14(16)18-17-13-8-4-5-10-11(13)6-3-7-12(10)15/h3-8,15H,1H2,2H3.
What are the key properties of (5-hydroxynaphthalen-1-yl) 2-methylprop-2-eneperoxoate?
(5-hydroxynaphthalen-1-yl) 2-methylprop-2-eneperoxoate has a molecular weight of 244.25 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxynaphthalen-1-yl) 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 87079463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).