N'-hydroxy-N-[(3E)-penta-1,3-dien-3-yl]octanediamide

C13H22N2O3 — CID 142895285

IUPACN'-hydroxy-N-[(3E)-penta-1,3-dien-3-yl]octanediamide
SMILESC=C/C(=C\C)NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C13H22N2O3/c1-3-11(4-2)14-12(16)9-7-5-6-8-10-13(17)15-18/h3-4,18H,1,5-10H2,2H3,(H,14,16)(H,15,17)/b11-4+
InChIKeyWLTRTNKADDXCBD-NYYWCZLTSA-N
MW254.33 g/mol
LogP2.04
Rot. Bonds9

About N'-hydroxy-N-[(3E)-penta-1,3-dien-3-yl]octanediamide

N'-hydroxy-N-[(3E)-penta-1,3-dien-3-yl]octanediamide (PubChem CID 142895285) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is N'-hydroxy-N-[(3E)-penta-1,3-dien-3-yl]octanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[(3E)-penta-1,3-dien-3-yl]octanediamide
PubChem CID142895285
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC NameN'-hydroxy-N-[(3E)-penta-1,3-dien-3-yl]octanediamide
SMILESC=C/C(=C\C)NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C13H22N2O3/c1-3-11(4-2)14-12(16)9-7-5-6-8-10-13(17)15-18/h3-4,18H,1,5-10H2,2H3,(H,14,16)(H,15,17)/b11-4+
InChIKeyWLTRTNKADDXCBD-NYYWCZLTSA-N
XLogP2.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[(3E)-penta-1,3-dien-3-yl]octanediamide?
The IUPAC name of N'-hydroxy-N-[(3E)-penta-1,3-dien-3-yl]octanediamide (CID 142895285) is N'-hydroxy-N-[(3E)-penta-1,3-dien-3-yl]octanediamide.
What is the SMILES notation for N'-hydroxy-N-[(3E)-penta-1,3-dien-3-yl]octanediamide?
The canonical SMILES for N'-hydroxy-N-[(3E)-penta-1,3-dien-3-yl]octanediamide is C=C/C(=C\C)NC(=O)CCCCCCC(=O)NO.
What is the InChIKey of N'-hydroxy-N-[(3E)-penta-1,3-dien-3-yl]octanediamide?
The InChIKey is WLTRTNKADDXCBD-NYYWCZLTSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-11(4-2)14-12(16)9-7-5-6-8-10-13(17)15-18/h3-4,18H,1,5-10H2,2H3,(H,14,16)(H,15,17)/b11-4+.
What are the key properties of N'-hydroxy-N-[(3E)-penta-1,3-dien-3-yl]octanediamide?
N'-hydroxy-N-[(3E)-penta-1,3-dien-3-yl]octanediamide has a molecular weight of 254.33 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[(3E)-penta-1,3-dien-3-yl]octanediamide is sourced from PubChem (CID 142895285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).