N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylhexa-2,4-dienamide

C11H19NO4 — CID 165176656

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylhexa-2,4-dienamide
SMILESCC=CC=C(C)C(=O)NC(CO)(CO)CO
InChIInChI=1S/C11H19NO4/c1-3-4-5-9(2)10(16)12-11(6-13,7-14)8-15/h3-5,13-15H,6-8H2,1-2H3,(H,12,16)
InChIKeyVTIHCMRPBZEBID-UHFFFAOYSA-N
MW229.28 g/mol
LogP-0.66
Rot. Bonds6

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylhexa-2,4-dienamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylhexa-2,4-dienamide (PubChem CID 165176656) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylhexa-2,4-dienamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylhexa-2,4-dienamide
PubChem CID165176656
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylhexa-2,4-dienamide
SMILESCC=CC=C(C)C(=O)NC(CO)(CO)CO
InChIInChI=1S/C11H19NO4/c1-3-4-5-9(2)10(16)12-11(6-13,7-14)8-15/h3-5,13-15H,6-8H2,1-2H3,(H,12,16)
InChIKeyVTIHCMRPBZEBID-UHFFFAOYSA-N
XLogP-0.66
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Propenamide, N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]-2-methyl-
CID 6452178
N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-methylprop-2-enamide
CID 19357482
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylprop-2-enamide
CID 20603688
(2E,4E)-N-(1-hydroxy-2-methylpropan-2-yl)hexa-2,4-dienamide
CID 43500937
N-(1-hydroxy-2-methylpropan-2-yl)hexa-2,4-dienamide
CID 74876359
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide
CID 87077819
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;ethenol
CID 87282894
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylprop-2-enamide;prop-2-enamide
CID 87711694
(E)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbut-2-enamide
CID 117662388
N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbut-2-enamide
CID 124011376
N-(1-hydroxy-2-methylpropan-2-yl)-2-methylpenta-2,4-dienamide
CID 141293141
(Z)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbut-2-enamide
CID 144102314

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylhexa-2,4-dienamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylhexa-2,4-dienamide (CID 165176656) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylhexa-2,4-dienamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylhexa-2,4-dienamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylhexa-2,4-dienamide is CC=CC=C(C)C(=O)NC(CO)(CO)CO.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylhexa-2,4-dienamide?
The InChIKey is VTIHCMRPBZEBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-3-4-5-9(2)10(16)12-11(6-13,7-14)8-15/h3-5,13-15H,6-8H2,1-2H3,(H,12,16).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylhexa-2,4-dienamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylhexa-2,4-dienamide has a molecular weight of 229.28 g/mol, XLogP of -0.66, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylhexa-2,4-dienamide is sourced from PubChem (CID 165176656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).