(E)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2,4,4,5,5,8,8-heptamethyltridec-6-enamide

C26H47NO3 — CID 135171726

IUPAC(E)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2,4,4,5,5,8,8-heptamethyltridec-6-enamide
SMILESCCCCCC(C)(C)/C=C/C(C)(C)C(C)(C)CC(C)C(=O)N[C@H]1C(=O)O[C@@H](C)[C@@H]1C
InChIInChI=1S/C26H47NO3/c1-11-12-13-14-24(5,6)15-16-25(7,8)26(9,10)17-18(2)22(28)27-21-19(3)20(4)30-23(21)29/h15-16,18-21H,11-14,17H2,1-10H3,(H,27,28)/b16-15+/t18?,19-,20-,21+/m0/s1
InChIKeyOGCKIMVPUAVEBG-SFBSJUNCSA-N
MW421.67 g/mol
LogP6.29
Rot. Bonds11

About (E)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2,4,4,5,5,8,8-heptamethyltridec-6-enamide

(E)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2,4,4,5,5,8,8-heptamethyltridec-6-enamide (PubChem CID 135171726) has the molecular formula C26H47NO3 and a molecular weight of 421.67 g/mol. Its IUPAC name is (E)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2,4,4,5,5,8,8-heptamethyltridec-6-enamide.

Molecular Properties

Compound Name(E)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2,4,4,5,5,8,8-heptamethyltridec-6-enamide
PubChem CID135171726
Molecular FormulaC26H47NO3
Molecular Weight421.67 g/mol
Exact Mass421.36
IUPAC Name(E)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2,4,4,5,5,8,8-heptamethyltridec-6-enamide
SMILESCCCCCC(C)(C)/C=C/C(C)(C)C(C)(C)CC(C)C(=O)N[C@H]1C(=O)O[C@@H](C)[C@@H]1C
InChIInChI=1S/C26H47NO3/c1-11-12-13-14-24(5,6)15-16-25(7,8)26(9,10)17-18(2)22(28)27-21-19(3)20(4)30-23(21)29/h15-16,18-21H,11-14,17H2,1-10H3,(H,27,28)/b16-15+/t18?,19-,20-,21+/m0/s1
InChIKeyOGCKIMVPUAVEBG-SFBSJUNCSA-N
XLogP6.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2,4,4,5,5,8,8-heptamethyltridec-6-enamide?
The IUPAC name of (E)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2,4,4,5,5,8,8-heptamethyltridec-6-enamide (CID 135171726) is (E)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2,4,4,5,5,8,8-heptamethyltridec-6-enamide.
What is the SMILES notation for (E)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2,4,4,5,5,8,8-heptamethyltridec-6-enamide?
The canonical SMILES for (E)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2,4,4,5,5,8,8-heptamethyltridec-6-enamide is CCCCCC(C)(C)/C=C/C(C)(C)C(C)(C)CC(C)C(=O)N[C@H]1C(=O)O[C@@H](C)[C@@H]1C.
What is the InChIKey of (E)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2,4,4,5,5,8,8-heptamethyltridec-6-enamide?
The InChIKey is OGCKIMVPUAVEBG-SFBSJUNCSA-N. The full InChI is InChI=1S/C26H47NO3/c1-11-12-13-14-24(5,6)15-16-25(7,8)26(9,10)17-18(2)22(28)27-21-19(3)20(4)30-23(21)29/h15-16,18-21H,11-14,17H2,1-10H3,(H,27,28)/b16-15+/t18?,19-,20-,21+/m0/s1.
What are the key properties of (E)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2,4,4,5,5,8,8-heptamethyltridec-6-enamide?
(E)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2,4,4,5,5,8,8-heptamethyltridec-6-enamide has a molecular weight of 421.67 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-2,4,4,5,5,8,8-heptamethyltridec-6-enamide is sourced from PubChem (CID 135171726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).