(octan-2-ylideneamino) acetate

C10H19NO2 — CID 85325162

IUPAC(octan-2-ylideneamino) acetate
SMILESCCCCCCC(C)=NOC(C)=O
InChIInChI=1S/C10H19NO2/c1-4-5-6-7-8-9(2)11-13-10(3)12/h4-8H2,1-3H3
InChIKeyHPAXTRZPIRVMBM-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.90
Rot. Bonds6

About (octan-2-ylideneamino) acetate

(octan-2-ylideneamino) acetate (PubChem CID 85325162) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (octan-2-ylideneamino) acetate.

Molecular Properties

Compound Name(octan-2-ylideneamino) acetate
PubChem CID85325162
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(octan-2-ylideneamino) acetate
SMILESCCCCCCC(C)=NOC(C)=O
InChIInChI=1S/C10H19NO2/c1-4-5-6-7-8-9(2)11-13-10(3)12/h4-8H2,1-3H3
InChIKeyHPAXTRZPIRVMBM-UHFFFAOYSA-N
XLogP2.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.90
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 (octan-2-ylideneamino) acetate?
The IUPAC name of (octan-2-ylideneamino) acetate (CID 85325162) is (octan-2-ylideneamino) acetate.
What is the SMILES notation for (octan-2-ylideneamino) acetate?
The canonical SMILES for (octan-2-ylideneamino) acetate is CCCCCCC(C)=NOC(C)=O.
What is the InChIKey of (octan-2-ylideneamino) acetate?
The InChIKey is HPAXTRZPIRVMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-5-6-7-8-9(2)11-13-10(3)12/h4-8H2,1-3H3.
What are the key properties of (octan-2-ylideneamino) acetate?
(octan-2-ylideneamino) acetate has a molecular weight of 185.27 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (octan-2-ylideneamino) acetate is sourced from PubChem (CID 85325162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).