methyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate

C17H18O3 — CID 101424869

IUPACmethyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate
SMILESC=C[C@@H](C(=O)OC)[C@@](C)(O)c1cccc2ccccc12
InChIInChI=1S/C17H18O3/c1-4-14(16(18)20-3)17(2,19)15-11-7-9-12-8-5-6-10-13(12)15/h4-11,14,19H,1H2,2-3H3/t14-,17+/m0/s1
InChIKeyBQXKVPWDJASGRI-WMLDXEAASA-N
MW270.33 g/mol
LogP3.02
Rot. Bonds4

About methyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate

methyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate (PubChem CID 101424869) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate
PubChem CID101424869
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Namemethyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate
SMILESC=C[C@@H](C(=O)OC)[C@@](C)(O)c1cccc2ccccc12
InChIInChI=1S/C17H18O3/c1-4-14(16(18)20-3)17(2,19)15-11-7-9-12-8-5-6-10-13(12)15/h4-11,14,19H,1H2,2-3H3/t14-,17+/m0/s1
InChIKeyBQXKVPWDJASGRI-WMLDXEAASA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate?
The IUPAC name of methyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate (CID 101424869) is methyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate.
What is the SMILES notation for methyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate?
The canonical SMILES for methyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate is C=C[C@@H](C(=O)OC)[C@@](C)(O)c1cccc2ccccc12.
What is the InChIKey of methyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate?
The InChIKey is BQXKVPWDJASGRI-WMLDXEAASA-N. The full InChI is InChI=1S/C17H18O3/c1-4-14(16(18)20-3)17(2,19)15-11-7-9-12-8-5-6-10-13(12)15/h4-11,14,19H,1H2,2-3H3/t14-,17+/m0/s1.
What are the key properties of methyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate?
methyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate has a molecular weight of 270.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1R)-1-hydroxy-1-naphthalen-1-ylethyl]but-3-enoate is sourced from PubChem (CID 101424869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).