3,5-dihydroxy-N,6,6-trimethyl-2-propanimidoylhept-2-enamide

C13H24N2O3 — CID 173446881

IUPAC3,5-dihydroxy-N,6,6-trimethyl-2-propanimidoylhept-2-enamide
SMILES[H]/N=C(\CC)C(C(=O)NC)=C(O)CC(O)C(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-6-8(14)11(12(18)15-5)9(16)7-10(17)13(2,3)4/h10,14,16-17H,6-7H2,1-5H3,(H,15,18)/b11-9?,14-8+
InChIKeyCKJJQKADFFOJPW-RYBLYPMJSA-N
MW256.35 g/mol
LogP1.77
Rot. Bonds5

About 3,5-dihydroxy-N,6,6-trimethyl-2-propanimidoylhept-2-enamide

3,5-dihydroxy-N,6,6-trimethyl-2-propanimidoylhept-2-enamide (PubChem CID 173446881) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3,5-dihydroxy-N,6,6-trimethyl-2-propanimidoylhept-2-enamide.

Molecular Properties

Compound Name3,5-dihydroxy-N,6,6-trimethyl-2-propanimidoylhept-2-enamide
PubChem CID173446881
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3,5-dihydroxy-N,6,6-trimethyl-2-propanimidoylhept-2-enamide
SMILES[H]/N=C(\CC)C(C(=O)NC)=C(O)CC(O)C(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-6-8(14)11(12(18)15-5)9(16)7-10(17)13(2,3)4/h10,14,16-17H,6-7H2,1-5H3,(H,15,18)/b11-9?,14-8+
InChIKeyCKJJQKADFFOJPW-RYBLYPMJSA-N
XLogP1.77
TPSA93.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-2-iminohexanoic acid
CID 174538418
2-ethanimidoyl-3-hydroxy-N-methylbut-2-enamide
CID 137205830
2-imino-4,4-dimethylpentanoic acid
CID 148878932
3-imino-5,5,7,7-tetramethyloctan-4-one
CID 123844466
4-tert-butylimino-2-iminopentanoic acid
CID 123412428
2-iminohexanoic acid
CID 54447751
4-anilino-4-(2-hydroxy-3,3-dimethylbutyl)imino-2-iminobutanoic acid
CID 123655172
tert-butyl 2-imino-4-methylhexanoate
CID 175255771
(3R)-3-hydroxy-N,N,4,4-tetramethylpentanamide
CID 13197450
(4R)-2-imino-4-methylsulfonyloxypentanoic acid
CID 174638082
(E)-N,3-diethyl-4-imino-2-(trifluoromethyl)hex-2-enamide;ethane
CID 171493645
CID 161078070
CID 161078070

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-N,6,6-trimethyl-2-propanimidoylhept-2-enamide?
The IUPAC name of 3,5-dihydroxy-N,6,6-trimethyl-2-propanimidoylhept-2-enamide (CID 173446881) is 3,5-dihydroxy-N,6,6-trimethyl-2-propanimidoylhept-2-enamide.
What is the SMILES notation for 3,5-dihydroxy-N,6,6-trimethyl-2-propanimidoylhept-2-enamide?
The canonical SMILES for 3,5-dihydroxy-N,6,6-trimethyl-2-propanimidoylhept-2-enamide is [H]/N=C(\CC)C(C(=O)NC)=C(O)CC(O)C(C)(C)C.
What is the InChIKey of 3,5-dihydroxy-N,6,6-trimethyl-2-propanimidoylhept-2-enamide?
The InChIKey is CKJJQKADFFOJPW-RYBLYPMJSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-6-8(14)11(12(18)15-5)9(16)7-10(17)13(2,3)4/h10,14,16-17H,6-7H2,1-5H3,(H,15,18)/b11-9?,14-8+.
What are the key properties of 3,5-dihydroxy-N,6,6-trimethyl-2-propanimidoylhept-2-enamide?
3,5-dihydroxy-N,6,6-trimethyl-2-propanimidoylhept-2-enamide has a molecular weight of 256.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-N,6,6-trimethyl-2-propanimidoylhept-2-enamide is sourced from PubChem (CID 173446881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).