(2E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-2,5-dienamide

C16H25NO3 — CID 146682877

IUPAC(2E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-2,5-dienamide
SMILESCCCCCC/C=C\C/C=C/C(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C16H25NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h7-8,10-11,14H,2-6,9,12-13H2,1H3,(H,17,18)/b8-7-,11-10+/t14-/m0/s1
InChIKeyIDTQGTGZLYPGAF-PYMQLLRLSA-N
MW279.38 g/mol
LogP2.89
Rot. Bonds9

About (2E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-2,5-dienamide

(2E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-2,5-dienamide (PubChem CID 146682877) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (2E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-2,5-dienamide.

Molecular Properties

Compound Name(2E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-2,5-dienamide
PubChem CID146682877
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(2E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-2,5-dienamide
SMILESCCCCCC/C=C\C/C=C/C(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C16H25NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h7-8,10-11,14H,2-6,9,12-13H2,1H3,(H,17,18)/b8-7-,11-10+/t14-/m0/s1
InChIKeyIDTQGTGZLYPGAF-PYMQLLRLSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.89
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-2,5-dienamide?
The IUPAC name of (2E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-2,5-dienamide (CID 146682877) is (2E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-2,5-dienamide.
What is the SMILES notation for (2E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-2,5-dienamide?
The canonical SMILES for (2E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-2,5-dienamide is CCCCCC/C=C\C/C=C/C(=O)N[C@H]1CCOC1=O.
What is the InChIKey of (2E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-2,5-dienamide?
The InChIKey is IDTQGTGZLYPGAF-PYMQLLRLSA-N. The full InChI is InChI=1S/C16H25NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h7-8,10-11,14H,2-6,9,12-13H2,1H3,(H,17,18)/b8-7-,11-10+/t14-/m0/s1.
What are the key properties of (2E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-2,5-dienamide?
(2E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-2,5-dienamide has a molecular weight of 279.38 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-N-[(3S)-2-oxooxolan-3-yl]dodeca-2,5-dienamide is sourced from PubChem (CID 146682877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).