8-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid

C18H32N2O3 — CID 23836154

IUPAC8-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid
SMILESCC(C)=CCC[C@H](C)C/C=N/NC(=O)CCCCCCC(=O)O
InChIInChI=1S/C18H32N2O3/c1-15(2)9-8-10-16(3)13-14-19-20-17(21)11-6-4-5-7-12-18(22)23/h9,14,16H,4-8,10-13H2,1-3H3,(H,20,21)(H,22,23)/b19-14+/t16-/m0/s1
InChIKeyPMJGVKUGHCGTPT-TWQQJCIXSA-N
MW324.47 g/mol
LogP4.29
Rot. Bonds13

About 8-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid

8-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid (PubChem CID 23836154) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is 8-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid
PubChem CID23836154
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name8-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid
SMILESCC(C)=CCC[C@H](C)C/C=N/NC(=O)CCCCCCC(=O)O
InChIInChI=1S/C18H32N2O3/c1-15(2)9-8-10-16(3)13-14-19-20-17(21)11-6-4-5-7-12-18(22)23/h9,14,16H,4-8,10-13H2,1-3H3,(H,20,21)(H,22,23)/b19-14+/t16-/m0/s1
InChIKeyPMJGVKUGHCGTPT-TWQQJCIXSA-N
XLogP4.29
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid?
The IUPAC name of 8-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid (CID 23836154) is 8-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid.
What is the SMILES notation for 8-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid?
The canonical SMILES for 8-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid is CC(C)=CCC[C@H](C)C/C=N/NC(=O)CCCCCCC(=O)O.
What is the InChIKey of 8-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid?
The InChIKey is PMJGVKUGHCGTPT-TWQQJCIXSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-15(2)9-8-10-16(3)13-14-19-20-17(21)11-6-4-5-7-12-18(22)23/h9,14,16H,4-8,10-13H2,1-3H3,(H,20,21)(H,22,23)/b19-14+/t16-/m0/s1.
What are the key properties of 8-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid?
8-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid has a molecular weight of 324.47 g/mol, XLogP of 4.29, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(3S)-3,7-dimethyloct-6-enylidene]hydrazinyl]-8-oxooctanoic acid is sourced from PubChem (CID 23836154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).