(E,2S,6S,8S,10S)-N-methoxy-N,2,4,6,8,10-hexamethyl-3-oxotridec-4-enamide

C20H37NO3 — CID 101213983

IUPAC(E,2S,6S,8S,10S)-N-methoxy-N,2,4,6,8,10-hexamethyl-3-oxotridec-4-enamide
SMILESCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)[C@H](C)C(=O)N(C)OC
InChIInChI=1S/C20H37NO3/c1-9-10-14(2)11-15(3)12-16(4)13-17(5)19(22)18(6)20(23)21(7)24-8/h13-16,18H,9-12H2,1-8H3/b17-13+/t14-,15-,16-,18-/m0/s1
InChIKeyCWLGHQOBPAWMME-YBZYTMMQSA-N
MW339.52 g/mol
LogP4.65
Rot. Bonds11

About (E,2S,6S,8S,10S)-N-methoxy-N,2,4,6,8,10-hexamethyl-3-oxotridec-4-enamide

(E,2S,6S,8S,10S)-N-methoxy-N,2,4,6,8,10-hexamethyl-3-oxotridec-4-enamide (PubChem CID 101213983) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is (E,2S,6S,8S,10S)-N-methoxy-N,2,4,6,8,10-hexamethyl-3-oxotridec-4-enamide.

Molecular Properties

Compound Name(E,2S,6S,8S,10S)-N-methoxy-N,2,4,6,8,10-hexamethyl-3-oxotridec-4-enamide
PubChem CID101213983
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name(E,2S,6S,8S,10S)-N-methoxy-N,2,4,6,8,10-hexamethyl-3-oxotridec-4-enamide
SMILESCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)[C@H](C)C(=O)N(C)OC
InChIInChI=1S/C20H37NO3/c1-9-10-14(2)11-15(3)12-16(4)13-17(5)19(22)18(6)20(23)21(7)24-8/h13-16,18H,9-12H2,1-8H3/b17-13+/t14-,15-,16-,18-/m0/s1
InChIKeyCWLGHQOBPAWMME-YBZYTMMQSA-N
XLogP4.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S,6S,8S,10S)-N-methoxy-N,2,4,6,8,10-hexamethyl-3-oxotridec-4-enamide?
The IUPAC name of (E,2S,6S,8S,10S)-N-methoxy-N,2,4,6,8,10-hexamethyl-3-oxotridec-4-enamide (CID 101213983) is (E,2S,6S,8S,10S)-N-methoxy-N,2,4,6,8,10-hexamethyl-3-oxotridec-4-enamide.
What is the SMILES notation for (E,2S,6S,8S,10S)-N-methoxy-N,2,4,6,8,10-hexamethyl-3-oxotridec-4-enamide?
The canonical SMILES for (E,2S,6S,8S,10S)-N-methoxy-N,2,4,6,8,10-hexamethyl-3-oxotridec-4-enamide is CCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)[C@H](C)C(=O)N(C)OC.
What is the InChIKey of (E,2S,6S,8S,10S)-N-methoxy-N,2,4,6,8,10-hexamethyl-3-oxotridec-4-enamide?
The InChIKey is CWLGHQOBPAWMME-YBZYTMMQSA-N. The full InChI is InChI=1S/C20H37NO3/c1-9-10-14(2)11-15(3)12-16(4)13-17(5)19(22)18(6)20(23)21(7)24-8/h13-16,18H,9-12H2,1-8H3/b17-13+/t14-,15-,16-,18-/m0/s1.
What are the key properties of (E,2S,6S,8S,10S)-N-methoxy-N,2,4,6,8,10-hexamethyl-3-oxotridec-4-enamide?
(E,2S,6S,8S,10S)-N-methoxy-N,2,4,6,8,10-hexamethyl-3-oxotridec-4-enamide has a molecular weight of 339.52 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,6S,8S,10S)-N-methoxy-N,2,4,6,8,10-hexamethyl-3-oxotridec-4-enamide is sourced from PubChem (CID 101213983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).