(4Z,7Z)-N-(1-hydroxypropan-2-yl)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienamide

C25H39NO3 — CID 138491578

IUPAC(4Z,7Z)-N-(1-hydroxypropan-2-yl)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienamide
SMILESCC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)NC(C)CO
InChIInChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-12-15-18-23-24(29-23)19-16-13-10-11-14-17-20-25(28)26-22(2)21-27/h4-5,7-8,11-16,22-24,27H,3,6,9-10,17-21H2,1-2H3,(H,26,28)/b5-4-,8-7-,14-11-,15-12-,16-13-
InChIKeyQWHBASULGNSUSE-ZLOWPGFWSA-N
MW401.59 g/mol
LogP5.17
Rot. Bonds16

About (4Z,7Z)-N-(1-hydroxypropan-2-yl)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienamide

(4Z,7Z)-N-(1-hydroxypropan-2-yl)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienamide (PubChem CID 138491578) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is (4Z,7Z)-N-(1-hydroxypropan-2-yl)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienamide.

Molecular Properties

Compound Name(4Z,7Z)-N-(1-hydroxypropan-2-yl)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienamide
PubChem CID138491578
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name(4Z,7Z)-N-(1-hydroxypropan-2-yl)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienamide
SMILESCC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)NC(C)CO
InChIInChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-12-15-18-23-24(29-23)19-16-13-10-11-14-17-20-25(28)26-22(2)21-27/h4-5,7-8,11-16,22-24,27H,3,6,9-10,17-21H2,1-2H3,(H,26,28)/b5-4-,8-7-,14-11-,15-12-,16-13-
InChIKeyQWHBASULGNSUSE-ZLOWPGFWSA-N
XLogP5.17
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,7Z)-N-(1-hydroxypropan-2-yl)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienamide?
The IUPAC name of (4Z,7Z)-N-(1-hydroxypropan-2-yl)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienamide (CID 138491578) is (4Z,7Z)-N-(1-hydroxypropan-2-yl)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienamide.
What is the SMILES notation for (4Z,7Z)-N-(1-hydroxypropan-2-yl)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienamide?
The canonical SMILES for (4Z,7Z)-N-(1-hydroxypropan-2-yl)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienamide is CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)NC(C)CO.
What is the InChIKey of (4Z,7Z)-N-(1-hydroxypropan-2-yl)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienamide?
The InChIKey is QWHBASULGNSUSE-ZLOWPGFWSA-N. The full InChI is InChI=1S/C25H39NO3/c1-3-4-5-6-7-8-9-12-15-18-23-24(29-23)19-16-13-10-11-14-17-20-25(28)26-22(2)21-27/h4-5,7-8,11-16,22-24,27H,3,6,9-10,17-21H2,1-2H3,(H,26,28)/b5-4-,8-7-,14-11-,15-12-,16-13-.
What are the key properties of (4Z,7Z)-N-(1-hydroxypropan-2-yl)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienamide?
(4Z,7Z)-N-(1-hydroxypropan-2-yl)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienamide has a molecular weight of 401.59 g/mol, XLogP of 5.17, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z)-N-(1-hydroxypropan-2-yl)-9-[3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienamide is sourced from PubChem (CID 138491578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).