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

C13H19NO5 — CID 165368397

IUPAC(5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide
SMILESC[C@@H]1CC(=O)/C(=C(\O)CCCC(=O)N(C)C)C(=O)O1
InChIInChI=1S/C13H19NO5/c1-8-7-10(16)12(13(18)19-8)9(15)5-4-6-11(17)14(2)3/h8,15H,4-7H2,1-3H3/b12-9+/t8-/m1/s1
InChIKeyPSTMQIOVDPXDIO-WLDSJTMESA-N
MW269.30 g/mol
LogP0.96
Rot. Bonds4

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

(5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide (PubChem CID 165368397) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is (5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide.

Molecular Properties

Compound Name(5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide
PubChem CID165368397
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name(5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide
SMILESC[C@@H]1CC(=O)/C(=C(\O)CCCC(=O)N(C)C)C(=O)O1
InChIInChI=1S/C13H19NO5/c1-8-7-10(16)12(13(18)19-8)9(15)5-4-6-11(17)14(2)3/h8,15H,4-7H2,1-3H3/b12-9+/t8-/m1/s1
InChIKeyPSTMQIOVDPXDIO-WLDSJTMESA-N
XLogP0.96
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.96
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-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide
CID 165368401
(3E)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 54696246
(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 131851967
(3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione
CID 165368389
(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
(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
3-[2-(4-aminophenyl)-1-hydroxyethylidene]-6-methyloxane-2,4-dione
CID 69353225
(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione
CID 122407202
(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
(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
2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione
CID 11069535

Frequently Asked Questions

What is the IUPAC name of (5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide?
The IUPAC name of (5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide (CID 165368397) is (5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide.
What is the SMILES notation for (5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide?
The canonical SMILES for (5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide is C[C@@H]1CC(=O)/C(=C(\O)CCCC(=O)N(C)C)C(=O)O1.
What is the InChIKey of (5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide?
The InChIKey is PSTMQIOVDPXDIO-WLDSJTMESA-N. The full InChI is InChI=1S/C13H19NO5/c1-8-7-10(16)12(13(18)19-8)9(15)5-4-6-11(17)14(2)3/h8,15H,4-7H2,1-3H3/b12-9+/t8-/m1/s1.
What are the key properties of (5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide?
(5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide has a molecular weight of 269.30 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-hydroxy-N,N-dimethyl-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]pentanamide is sourced from PubChem (CID 165368397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).