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

C18H29NO2 — CID 58223662

IUPAC(Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]pent-2-enamide
SMILESC=C/C(C)=C/C[C@H]1CC[C@@H](NC(=O)/C=C\C(C)C)[C@@H](C)O1
InChIInChI=1S/C18H29NO2/c1-6-14(4)8-9-16-10-11-17(15(5)21-16)19-18(20)12-7-13(2)3/h6-8,12-13,15-17H,1,9-11H2,2-5H3,(H,19,20)/b12-7-,14-8+/t15-,16+,17-/m1/s1
InChIKeyNVRMYAQAUPHDGQ-KETXCYDFSA-N
MW291.44 g/mol
LogP3.77
Rot. Bonds6

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

(Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]pent-2-enamide (PubChem CID 58223662) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]pent-2-enamide.

Molecular Properties

Compound Name(Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]pent-2-enamide
PubChem CID58223662
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name(Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]pent-2-enamide
SMILESC=C/C(C)=C/C[C@H]1CC[C@@H](NC(=O)/C=C\C(C)C)[C@@H](C)O1
InChIInChI=1S/C18H29NO2/c1-6-14(4)8-9-16-10-11-17(15(5)21-16)19-18(20)12-7-13(2)3/h6-8,12-13,15-17H,1,9-11H2,2-5H3,(H,19,20)/b12-7-,14-8+/t15-,16+,17-/m1/s1
InChIKeyNVRMYAQAUPHDGQ-KETXCYDFSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]pent-2-enamide?
The IUPAC name of (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]pent-2-enamide (CID 58223662) is (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]pent-2-enamide.
What is the SMILES notation for (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]pent-2-enamide?
The canonical SMILES for (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]pent-2-enamide is C=C/C(C)=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-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]pent-2-enamide?
The InChIKey is NVRMYAQAUPHDGQ-KETXCYDFSA-N. The full InChI is InChI=1S/C18H29NO2/c1-6-14(4)8-9-16-10-11-17(15(5)21-16)19-18(20)12-7-13(2)3/h6-8,12-13,15-17H,1,9-11H2,2-5H3,(H,19,20)/b12-7-,14-8+/t15-,16+,17-/m1/s1.
What are the key properties of (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]pent-2-enamide?
(Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]pent-2-enamide has a molecular weight of 291.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methyl-N-[(2R,3R,6R)-2-methyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]pent-2-enamide is sourced from PubChem (CID 58223662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).