1-(1-undec-10-enylazepan-2-yl)propan-2-one

C20H37NO — CID 158835533

IUPAC1-(1-undec-10-enylazepan-2-yl)propan-2-one
SMILESC=CCCCCCCCCCN1CCCCCC1CC(C)=O
InChIInChI=1S/C20H37NO/c1-3-4-5-6-7-8-9-10-13-16-21-17-14-11-12-15-20(21)18-19(2)22/h3,20H,1,4-18H2,2H3
InChIKeyJZFMFZVWBAUCJI-UHFFFAOYSA-N
MW307.52 g/mol
LogP5.52
Rot. Bonds12

About 1-(1-undec-10-enylazepan-2-yl)propan-2-one

1-(1-undec-10-enylazepan-2-yl)propan-2-one (PubChem CID 158835533) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is 1-(1-undec-10-enylazepan-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-undec-10-enylazepan-2-yl)propan-2-one
PubChem CID158835533
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name1-(1-undec-10-enylazepan-2-yl)propan-2-one
SMILESC=CCCCCCCCCCN1CCCCCC1CC(C)=O
InChIInChI=1S/C20H37NO/c1-3-4-5-6-7-8-9-10-13-16-21-17-14-11-12-15-20(21)18-19(2)22/h3,20H,1,4-18H2,2H3
InChIKeyJZFMFZVWBAUCJI-UHFFFAOYSA-N
XLogP5.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.52
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-undec-10-enylazepan-2-yl)propan-2-one?
The IUPAC name of 1-(1-undec-10-enylazepan-2-yl)propan-2-one (CID 158835533) is 1-(1-undec-10-enylazepan-2-yl)propan-2-one.
What is the SMILES notation for 1-(1-undec-10-enylazepan-2-yl)propan-2-one?
The canonical SMILES for 1-(1-undec-10-enylazepan-2-yl)propan-2-one is C=CCCCCCCCCCN1CCCCCC1CC(C)=O.
What is the InChIKey of 1-(1-undec-10-enylazepan-2-yl)propan-2-one?
The InChIKey is JZFMFZVWBAUCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO/c1-3-4-5-6-7-8-9-10-13-16-21-17-14-11-12-15-20(21)18-19(2)22/h3,20H,1,4-18H2,2H3.
What are the key properties of 1-(1-undec-10-enylazepan-2-yl)propan-2-one?
1-(1-undec-10-enylazepan-2-yl)propan-2-one has a molecular weight of 307.52 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-undec-10-enylazepan-2-yl)propan-2-one is sourced from PubChem (CID 158835533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).