methyl (E)-5-hydroxy-4-methyl-5-naphthalen-2-ylpent-2-enoate

C17H18O3 — CID 134918688

IUPACmethyl (E)-5-hydroxy-4-methyl-5-naphthalen-2-ylpent-2-enoate
SMILESCOC(=O)/C=C/C(C)C(O)c1ccc2ccccc2c1
InChIInChI=1S/C17H18O3/c1-12(7-10-16(18)20-2)17(19)15-9-8-13-5-3-4-6-14(13)11-15/h3-12,17,19H,1-2H3/b10-7+
InChIKeyXKFWGPHHQOJDSQ-JXMROGBWSA-N
MW270.33 g/mol
LogP3.24
Rot. Bonds4

About methyl (E)-5-hydroxy-4-methyl-5-naphthalen-2-ylpent-2-enoate

methyl (E)-5-hydroxy-4-methyl-5-naphthalen-2-ylpent-2-enoate (PubChem CID 134918688) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl (E)-5-hydroxy-4-methyl-5-naphthalen-2-ylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-hydroxy-4-methyl-5-naphthalen-2-ylpent-2-enoate
PubChem CID134918688
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Namemethyl (E)-5-hydroxy-4-methyl-5-naphthalen-2-ylpent-2-enoate
SMILESCOC(=O)/C=C/C(C)C(O)c1ccc2ccccc2c1
InChIInChI=1S/C17H18O3/c1-12(7-10-16(18)20-2)17(19)15-9-8-13-5-3-4-6-14(13)11-15/h3-12,17,19H,1-2H3/b10-7+
InChIKeyXKFWGPHHQOJDSQ-JXMROGBWSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-hydroxy-4-methyl-5-naphthalen-2-ylpent-2-enoate?
The IUPAC name of methyl (E)-5-hydroxy-4-methyl-5-naphthalen-2-ylpent-2-enoate (CID 134918688) is methyl (E)-5-hydroxy-4-methyl-5-naphthalen-2-ylpent-2-enoate.
What is the SMILES notation for methyl (E)-5-hydroxy-4-methyl-5-naphthalen-2-ylpent-2-enoate?
The canonical SMILES for methyl (E)-5-hydroxy-4-methyl-5-naphthalen-2-ylpent-2-enoate is COC(=O)/C=C/C(C)C(O)c1ccc2ccccc2c1.
What is the InChIKey of methyl (E)-5-hydroxy-4-methyl-5-naphthalen-2-ylpent-2-enoate?
The InChIKey is XKFWGPHHQOJDSQ-JXMROGBWSA-N. The full InChI is InChI=1S/C17H18O3/c1-12(7-10-16(18)20-2)17(19)15-9-8-13-5-3-4-6-14(13)11-15/h3-12,17,19H,1-2H3/b10-7+.
What are the key properties of methyl (E)-5-hydroxy-4-methyl-5-naphthalen-2-ylpent-2-enoate?
methyl (E)-5-hydroxy-4-methyl-5-naphthalen-2-ylpent-2-enoate has a molecular weight of 270.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-hydroxy-4-methyl-5-naphthalen-2-ylpent-2-enoate is sourced from PubChem (CID 134918688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).