3-hexylideneazepane-2,7-dione

C12H19NO2 — CID 151725018

IUPAC3-hexylideneazepane-2,7-dione
SMILESCCCCCC=C1CCCC(=O)NC1=O
InChIInChI=1S/C12H19NO2/c1-2-3-4-5-7-10-8-6-9-11(14)13-12(10)15/h7H,2-6,8-9H2,1H3,(H,13,14,15)
InChIKeyRJJYBRUAXWXBTN-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.32
Rot. Bonds4

About 3-hexylideneazepane-2,7-dione

3-hexylideneazepane-2,7-dione (PubChem CID 151725018) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-hexylideneazepane-2,7-dione.

Molecular Properties

Compound Name3-hexylideneazepane-2,7-dione
PubChem CID151725018
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-hexylideneazepane-2,7-dione
SMILESCCCCCC=C1CCCC(=O)NC1=O
InChIInChI=1S/C12H19NO2/c1-2-3-4-5-7-10-8-6-9-11(14)13-12(10)15/h7H,2-6,8-9H2,1H3,(H,13,14,15)
InChIKeyRJJYBRUAXWXBTN-UHFFFAOYSA-N
XLogP2.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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(4Z)-4-nonylidenepyrazolidin-3-one
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dodecylidenecyclobutane
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Frequently Asked Questions

What is the IUPAC name of 3-hexylideneazepane-2,7-dione?
The IUPAC name of 3-hexylideneazepane-2,7-dione (CID 151725018) is 3-hexylideneazepane-2,7-dione.
What is the SMILES notation for 3-hexylideneazepane-2,7-dione?
The canonical SMILES for 3-hexylideneazepane-2,7-dione is CCCCCC=C1CCCC(=O)NC1=O.
What is the InChIKey of 3-hexylideneazepane-2,7-dione?
The InChIKey is RJJYBRUAXWXBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-3-4-5-7-10-8-6-9-11(14)13-12(10)15/h7H,2-6,8-9H2,1H3,(H,13,14,15).
What are the key properties of 3-hexylideneazepane-2,7-dione?
3-hexylideneazepane-2,7-dione has a molecular weight of 209.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylideneazepane-2,7-dione is sourced from PubChem (CID 151725018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).