(5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide

C17H27NO5 — CID 165368401

IUPAC(5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide
SMILESCC(C)N(C(=O)CCC/C(O)=C1/C(=O)C[C@@H](C)OC1=O)C(C)C
InChIInChI=1S/C17H27NO5/c1-10(2)18(11(3)4)15(21)8-6-7-13(19)16-14(20)9-12(5)23-17(16)22/h10-12,19H,6-9H2,1-5H3/b16-13+/t12-/m1/s1
InChIKeyXTLUHODGHKOFKY-SIOXIVGBSA-N
MW325.41 g/mol
LogP2.52
Rot. Bonds6

About (5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide

(5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide (PubChem CID 165368401) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is (5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide.

Molecular Properties

Compound Name(5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide
PubChem CID165368401
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name(5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide
SMILESCC(C)N(C(=O)CCC/C(O)=C1/C(=O)C[C@@H](C)OC1=O)C(C)C
InChIInChI=1S/C17H27NO5/c1-10(2)18(11(3)4)15(21)8-6-7-13(19)16-14(20)9-12(5)23-17(16)22/h10-12,19H,6-9H2,1-5H3/b16-13+/t12-/m1/s1
InChIKeyXTLUHODGHKOFKY-SIOXIVGBSA-N
XLogP2.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide
CID 165368397
3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
CID 71325757
(3E)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 54696246
(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 131851967
(2R,6S,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid
CID 54693553
(2R,6S,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid
CID 54725624
(3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione
CID 165368389
(E,2R,6R,9Z)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]non-3-enoic acid
CID 54720494
(E,2R,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid
CID 54721398
3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione
CID 69353225
(2S)-2,9-dihydroxy-2-[(1S,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-6-methylidenenon-3-enoic acid
CID 162866289
(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione
CID 122407202

Frequently Asked Questions

What is the IUPAC name of (5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide?
The IUPAC name of (5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide (CID 165368401) is (5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide.
What is the SMILES notation for (5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide?
The canonical SMILES for (5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide is CC(C)N(C(=O)CCC/C(O)=C1/C(=O)C[C@@H](C)OC1=O)C(C)C.
What is the InChIKey of (5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide?
The InChIKey is XTLUHODGHKOFKY-SIOXIVGBSA-N. The full InChI is InChI=1S/C17H27NO5/c1-10(2)18(11(3)4)15(21)8-6-7-13(19)16-14(20)9-12(5)23-17(16)22/h10-12,19H,6-9H2,1-5H3/b16-13+/t12-/m1/s1.
What are the key properties of (5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide?
(5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide has a molecular weight of 325.41 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide is sourced from PubChem (CID 165368401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).