5-[(E)-3-hydroxybut-1-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one

C15H19NO4 — CID 5373081

IUPAC5-[(E)-3-hydroxybut-1-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one
SMILESCC(O)/C=C/C1OC(=O)CC1Nc1ccc(CO)cc1
InChIInChI=1S/C15H19NO4/c1-10(18)2-7-14-13(8-15(19)20-14)16-12-5-3-11(9-17)4-6-12/h2-7,10,13-14,16-18H,8-9H2,1H3/b7-2+
InChIKeySNVFXNDFGJQWAO-FARCUNLSSA-N
MW277.32 g/mol
LogP1.21
Rot. Bonds5

About 5-[(E)-3-hydroxybut-1-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one

5-[(E)-3-hydroxybut-1-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one (PubChem CID 5373081) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-[(E)-3-hydroxybut-1-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one.

Molecular Properties

Compound Name5-[(E)-3-hydroxybut-1-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one
PubChem CID5373081
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name5-[(E)-3-hydroxybut-1-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one
SMILESCC(O)/C=C/C1OC(=O)CC1Nc1ccc(CO)cc1
InChIInChI=1S/C15H19NO4/c1-10(18)2-7-14-13(8-15(19)20-14)16-12-5-3-11(9-17)4-6-12/h2-7,10,13-14,16-18H,8-9H2,1H3/b7-2+
InChIKeySNVFXNDFGJQWAO-FARCUNLSSA-N
XLogP1.21
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-[(E)-3-hydroxybut-1-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one?
The IUPAC name of 5-[(E)-3-hydroxybut-1-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one (CID 5373081) is 5-[(E)-3-hydroxybut-1-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one.
What is the SMILES notation for 5-[(E)-3-hydroxybut-1-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one?
The canonical SMILES for 5-[(E)-3-hydroxybut-1-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one is CC(O)/C=C/C1OC(=O)CC1Nc1ccc(CO)cc1.
What is the InChIKey of 5-[(E)-3-hydroxybut-1-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one?
The InChIKey is SNVFXNDFGJQWAO-FARCUNLSSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(18)2-7-14-13(8-15(19)20-14)16-12-5-3-11(9-17)4-6-12/h2-7,10,13-14,16-18H,8-9H2,1H3/b7-2+.
What are the key properties of 5-[(E)-3-hydroxybut-1-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one?
5-[(E)-3-hydroxybut-1-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one has a molecular weight of 277.32 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-hydroxybut-1-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one is sourced from PubChem (CID 5373081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).