N-(2,3-dihydroxy-2-methylpropyl)hexa-2,4-dienamide

C10H17NO3 — CID 77113943

IUPACN-(2,3-dihydroxy-2-methylpropyl)hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCC(C)(O)CO
InChIInChI=1S/C10H17NO3/c1-3-4-5-6-9(13)11-7-10(2,14)8-12/h3-6,12,14H,7-8H2,1-2H3,(H,11,13)
InChIKeyOSKZVPNKBBWOEE-UHFFFAOYSA-N
MW199.25 g/mol
LogP-0.02
Rot. Bonds5

About N-(2,3-dihydroxy-2-methylpropyl)hexa-2,4-dienamide

N-(2,3-dihydroxy-2-methylpropyl)hexa-2,4-dienamide (PubChem CID 77113943) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is N-(2,3-dihydroxy-2-methylpropyl)hexa-2,4-dienamide.

Molecular Properties

Compound NameN-(2,3-dihydroxy-2-methylpropyl)hexa-2,4-dienamide
PubChem CID77113943
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC NameN-(2,3-dihydroxy-2-methylpropyl)hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCC(C)(O)CO
InChIInChI=1S/C10H17NO3/c1-3-4-5-6-9(13)11-7-10(2,14)8-12/h3-6,12,14H,7-8H2,1-2H3,(H,11,13)
InChIKeyOSKZVPNKBBWOEE-UHFFFAOYSA-N
XLogP-0.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)hexa-2,4-dienamide?
The IUPAC name of N-(2,3-dihydroxy-2-methylpropyl)hexa-2,4-dienamide (CID 77113943) is N-(2,3-dihydroxy-2-methylpropyl)hexa-2,4-dienamide.
What is the SMILES notation for N-(2,3-dihydroxy-2-methylpropyl)hexa-2,4-dienamide?
The canonical SMILES for N-(2,3-dihydroxy-2-methylpropyl)hexa-2,4-dienamide is CC=CC=CC(=O)NCC(C)(O)CO.
What is the InChIKey of N-(2,3-dihydroxy-2-methylpropyl)hexa-2,4-dienamide?
The InChIKey is OSKZVPNKBBWOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-4-5-6-9(13)11-7-10(2,14)8-12/h3-6,12,14H,7-8H2,1-2H3,(H,11,13).
What are the key properties of N-(2,3-dihydroxy-2-methylpropyl)hexa-2,4-dienamide?
N-(2,3-dihydroxy-2-methylpropyl)hexa-2,4-dienamide has a molecular weight of 199.25 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxy-2-methylpropyl)hexa-2,4-dienamide is sourced from PubChem (CID 77113943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).