[(E)-heptan-2-ylideneamino] acetate

C9H17NO2 — CID 87079099

IUPAC[(E)-heptan-2-ylideneamino] acetate
SMILESCCCCC/C(C)=N/OC(C)=O
InChIInChI=1S/C9H17NO2/c1-4-5-6-7-8(2)10-12-9(3)11/h4-7H2,1-3H3/b10-8+
InChIKeyQWFDQFLKUSDSLV-CSKARUKUSA-N
MW171.24 g/mol
LogP2.51
Rot. Bonds5

About [(E)-heptan-2-ylideneamino] acetate

[(E)-heptan-2-ylideneamino] acetate (PubChem CID 87079099) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is [(E)-heptan-2-ylideneamino] acetate.

Molecular Properties

Compound Name[(E)-heptan-2-ylideneamino] acetate
PubChem CID87079099
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name[(E)-heptan-2-ylideneamino] acetate
SMILESCCCCC/C(C)=N/OC(C)=O
InChIInChI=1S/C9H17NO2/c1-4-5-6-7-8(2)10-12-9(3)11/h4-7H2,1-3H3/b10-8+
InChIKeyQWFDQFLKUSDSLV-CSKARUKUSA-N
XLogP2.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
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': 'oxime_2', '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 [(E)-heptan-2-ylideneamino] acetate?
The IUPAC name of [(E)-heptan-2-ylideneamino] acetate (CID 87079099) is [(E)-heptan-2-ylideneamino] acetate.
What is the SMILES notation for [(E)-heptan-2-ylideneamino] acetate?
The canonical SMILES for [(E)-heptan-2-ylideneamino] acetate is CCCCC/C(C)=N/OC(C)=O.
What is the InChIKey of [(E)-heptan-2-ylideneamino] acetate?
The InChIKey is QWFDQFLKUSDSLV-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-6-7-8(2)10-12-9(3)11/h4-7H2,1-3H3/b10-8+.
What are the key properties of [(E)-heptan-2-ylideneamino] acetate?
[(E)-heptan-2-ylideneamino] acetate has a molecular weight of 171.24 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-heptan-2-ylideneamino] acetate is sourced from PubChem (CID 87079099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).