7-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid

C17H30N2O3 — CID 23920303

IUPAC7-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid
SMILESCC(C)=CCC[C@@H](C)C/C=N/NC(=O)CCCCCC(=O)O
InChIInChI=1S/C17H30N2O3/c1-14(2)8-7-9-15(3)12-13-18-19-16(20)10-5-4-6-11-17(21)22/h8,13,15H,4-7,9-12H2,1-3H3,(H,19,20)(H,21,22)/b18-13+/t15-/m1/s1
InChIKeyZSUZMJJSGWFUMA-COYFKBPASA-N
MW310.44 g/mol
LogP3.90
Rot. Bonds12

About 7-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid

7-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid (PubChem CID 23920303) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 7-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid
PubChem CID23920303
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name7-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid
SMILESCC(C)=CCC[C@@H](C)C/C=N/NC(=O)CCCCCC(=O)O
InChIInChI=1S/C17H30N2O3/c1-14(2)8-7-9-15(3)12-13-18-19-16(20)10-5-4-6-11-17(21)22/h8,13,15H,4-7,9-12H2,1-3H3,(H,19,20)(H,21,22)/b18-13+/t15-/m1/s1
InChIKeyZSUZMJJSGWFUMA-COYFKBPASA-N
XLogP3.90
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.90
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 7-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid?
The IUPAC name of 7-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid (CID 23920303) is 7-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid.
What is the SMILES notation for 7-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid?
The canonical SMILES for 7-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid is CC(C)=CCC[C@@H](C)C/C=N/NC(=O)CCCCCC(=O)O.
What is the InChIKey of 7-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid?
The InChIKey is ZSUZMJJSGWFUMA-COYFKBPASA-N. The full InChI is InChI=1S/C17H30N2O3/c1-14(2)8-7-9-15(3)12-13-18-19-16(20)10-5-4-6-11-17(21)22/h8,13,15H,4-7,9-12H2,1-3H3,(H,19,20)(H,21,22)/b18-13+/t15-/m1/s1.
What are the key properties of 7-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid?
7-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid has a molecular weight of 310.44 g/mol, XLogP of 3.90, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2E)-2-[(3R)-3,7-dimethyloct-6-enylidene]hydrazinyl]-7-oxoheptanoic acid is sourced from PubChem (CID 23920303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).