N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;3-hydroxy-4,4,6-trimethyl-5-oxononanal;(E)-5-methylnon-3-ene

C33H61NO3 — CID 142177242

IUPACN-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;3-hydroxy-4,4,6-trimethyl-5-oxononanal;(E)-5-methylnon-3-ene
SMILESC/C=C\C(=C\C)\N=C(/C)CCC.CC/C=C/C(C)CCCC.CCCC(C)C(=O)C(C)(C)C(O)CC=O
InChIInChI=1S/C12H22O3.C11H19N.C10H20/c1-5-6-9(2)11(15)12(3,4)10(14)7-8-13;1-5-8-10(4)12-11(7-3)9-6-2;1-4-6-8-10(3)9-7-5-2/h8-10,14H,5-7H2,1-4H3;6-7,9H,5,8H2,1-4H3;6,8,10H,4-5,7,9H2,1-3H3/b;9-6-,11-7-,12-10+;8-6+
InChIKeyOLWYKTFMLSFHAN-VUHKPNKKSA-N
MW519.86 g/mol
LogP9.47
Rot. Bonds16

About N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;3-hydroxy-4,4,6-trimethyl-5-oxononanal;(E)-5-methylnon-3-ene

N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;3-hydroxy-4,4,6-trimethyl-5-oxononanal;(E)-5-methylnon-3-ene (PubChem CID 142177242) has the molecular formula C33H61NO3 and a molecular weight of 519.86 g/mol. Its IUPAC name is N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;3-hydroxy-4,4,6-trimethyl-5-oxononanal;(E)-5-methylnon-3-ene.

Molecular Properties

Compound NameN-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;3-hydroxy-4,4,6-trimethyl-5-oxononanal;(E)-5-methylnon-3-ene
PubChem CID142177242
Molecular FormulaC33H61NO3
Molecular Weight519.86 g/mol
Exact Mass519.47
IUPAC NameN-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;3-hydroxy-4,4,6-trimethyl-5-oxononanal;(E)-5-methylnon-3-ene
SMILESC/C=C\C(=C\C)\N=C(/C)CCC.CC/C=C/C(C)CCCC.CCCC(C)C(=O)C(C)(C)C(O)CC=O
InChIInChI=1S/C12H22O3.C11H19N.C10H20/c1-5-6-9(2)11(15)12(3,4)10(14)7-8-13;1-5-8-10(4)12-11(7-3)9-6-2;1-4-6-8-10(3)9-7-5-2/h8-10,14H,5-7H2,1-4H3;6-7,9H,5,8H2,1-4H3;6,8,10H,4-5,7,9H2,1-3H3/b;9-6-,11-7-,12-10+;8-6+
InChIKeyOLWYKTFMLSFHAN-VUHKPNKKSA-N
XLogP9.47
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.86
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;3-hydroxy-4,4,6-trimethyl-5-oxononanal;(E)-5-methylnon-3-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;3-hydroxy-4,4,6-trimethyl-5-oxononanal;(E)-5-methylnon-3-ene?
The IUPAC name of N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;3-hydroxy-4,4,6-trimethyl-5-oxononanal;(E)-5-methylnon-3-ene (CID 142177242) is N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;3-hydroxy-4,4,6-trimethyl-5-oxononanal;(E)-5-methylnon-3-ene.
What is the SMILES notation for N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;3-hydroxy-4,4,6-trimethyl-5-oxononanal;(E)-5-methylnon-3-ene?
The canonical SMILES for N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;3-hydroxy-4,4,6-trimethyl-5-oxononanal;(E)-5-methylnon-3-ene is C/C=C\C(=C\C)\N=C(/C)CCC.CC/C=C/C(C)CCCC.CCCC(C)C(=O)C(C)(C)C(O)CC=O.
What is the InChIKey of N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;3-hydroxy-4,4,6-trimethyl-5-oxononanal;(E)-5-methylnon-3-ene?
The InChIKey is OLWYKTFMLSFHAN-VUHKPNKKSA-N. The full InChI is InChI=1S/C12H22O3.C11H19N.C10H20/c1-5-6-9(2)11(15)12(3,4)10(14)7-8-13;1-5-8-10(4)12-11(7-3)9-6-2;1-4-6-8-10(3)9-7-5-2/h8-10,14H,5-7H2,1-4H3;6-7,9H,5,8H2,1-4H3;6,8,10H,4-5,7,9H2,1-3H3/b;9-6-,11-7-,12-10+;8-6+.
What are the key properties of N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;3-hydroxy-4,4,6-trimethyl-5-oxononanal;(E)-5-methylnon-3-ene?
N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;3-hydroxy-4,4,6-trimethyl-5-oxononanal;(E)-5-methylnon-3-ene has a molecular weight of 519.86 g/mol, XLogP of 9.47, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;3-hydroxy-4,4,6-trimethyl-5-oxononanal;(E)-5-methylnon-3-ene is sourced from PubChem (CID 142177242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).