(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-6-phenylhex-5-enamide

C16H21NO5 — CID 71660998

IUPAC(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-6-phenylhex-5-enamide
SMILESO=C(/C=C/c1ccccc1)CCC(=O)NC(CO)(CO)CO
InChIInChI=1S/C16H21NO5/c18-10-16(11-19,12-20)17-15(22)9-8-14(21)7-6-13-4-2-1-3-5-13/h1-7,18-20H,8-12H2,(H,17,22)/b7-6+
InChIKeySCODIYYFUHKDLG-VOTSOKGWSA-N
MW307.35 g/mol
LogP-0.12
Rot. Bonds9

About (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-6-phenylhex-5-enamide

(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-6-phenylhex-5-enamide (PubChem CID 71660998) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-6-phenylhex-5-enamide.

Molecular Properties

Compound Name(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-6-phenylhex-5-enamide
PubChem CID71660998
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-6-phenylhex-5-enamide
SMILESO=C(/C=C/c1ccccc1)CCC(=O)NC(CO)(CO)CO
InChIInChI=1S/C16H21NO5/c18-10-16(11-19,12-20)17-15(22)9-8-14(21)7-6-13-4-2-1-3-5-13/h1-7,18-20H,8-12H2,(H,17,22)/b7-6+
InChIKeySCODIYYFUHKDLG-VOTSOKGWSA-N
XLogP-0.12
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-6-phenylhex-5-enamide?
The IUPAC name of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-6-phenylhex-5-enamide (CID 71660998) is (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-6-phenylhex-5-enamide.
What is the SMILES notation for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-6-phenylhex-5-enamide?
The canonical SMILES for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-6-phenylhex-5-enamide is O=C(/C=C/c1ccccc1)CCC(=O)NC(CO)(CO)CO.
What is the InChIKey of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-6-phenylhex-5-enamide?
The InChIKey is SCODIYYFUHKDLG-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H21NO5/c18-10-16(11-19,12-20)17-15(22)9-8-14(21)7-6-13-4-2-1-3-5-13/h1-7,18-20H,8-12H2,(H,17,22)/b7-6+.
What are the key properties of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-6-phenylhex-5-enamide?
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-6-phenylhex-5-enamide has a molecular weight of 307.35 g/mol, XLogP of -0.12, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-oxo-6-phenylhex-5-enamide is sourced from PubChem (CID 71660998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).