(Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]pent-2-enamide

C17H27NO3 — CID 58223670

IUPAC(Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]pent-2-enamide
SMILESC/C(C=O)=C\C[C@H]1CC[C@@H](NC(=O)/C=C\C(C)C)[C@@H](C)O1
InChIInChI=1S/C17H27NO3/c1-12(2)5-10-17(20)18-16-9-8-15(21-14(16)4)7-6-13(3)11-19/h5-6,10-12,14-16H,7-9H2,1-4H3,(H,18,20)/b10-5-,13-6+/t14-,15+,16-/m1/s1
InChIKeyGHHPFTRAUFPOQX-QILLCJQESA-N
MW293.41 g/mol
LogP2.79
Rot. Bonds6

About (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]pent-2-enamide

(Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]pent-2-enamide (PubChem CID 58223670) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]pent-2-enamide.

Molecular Properties

Compound Name(Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]pent-2-enamide
PubChem CID58223670
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]pent-2-enamide
SMILESC/C(C=O)=C\C[C@H]1CC[C@@H](NC(=O)/C=C\C(C)C)[C@@H](C)O1
InChIInChI=1S/C17H27NO3/c1-12(2)5-10-17(20)18-16-9-8-15(21-14(16)4)7-6-13(3)11-19/h5-6,10-12,14-16H,7-9H2,1-4H3,(H,18,20)/b10-5-,13-6+/t14-,15+,16-/m1/s1
InChIKeyGHHPFTRAUFPOQX-QILLCJQESA-N
XLogP2.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]pent-2-enamide?
The IUPAC name of (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]pent-2-enamide (CID 58223670) is (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]pent-2-enamide.
What is the SMILES notation for (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]pent-2-enamide?
The canonical SMILES for (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]pent-2-enamide is C/C(C=O)=C\C[C@H]1CC[C@@H](NC(=O)/C=C\C(C)C)[C@@H](C)O1.
What is the InChIKey of (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]pent-2-enamide?
The InChIKey is GHHPFTRAUFPOQX-QILLCJQESA-N. The full InChI is InChI=1S/C17H27NO3/c1-12(2)5-10-17(20)18-16-9-8-15(21-14(16)4)7-6-13(3)11-19/h5-6,10-12,14-16H,7-9H2,1-4H3,(H,18,20)/b10-5-,13-6+/t14-,15+,16-/m1/s1.
What are the key properties of (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]pent-2-enamide?
(Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]pent-2-enamide has a molecular weight of 293.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]pent-2-enamide is sourced from PubChem (CID 58223670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).