10-[2-(8-oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one

C26H44O3 — CID 90967815

IUPAC10-[2-(8-oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one
SMILESC=CC(=O)CCCCCCCC1(CCCCCCCC(=O)C=C)CCCCCO1
InChIInChI=1S/C26H44O3/c1-3-24(27)18-12-7-5-9-14-20-26(22-16-11-17-23-29-26)21-15-10-6-8-13-19-25(28)4-2/h3-4H,1-2,5-23H2
InChIKeyNVJVAPYYTYBVDH-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.29
Rot. Bonds18

About 10-[2-(8-oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one

10-[2-(8-oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one (PubChem CID 90967815) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 10-[2-(8-oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one.

Molecular Properties

Compound Name10-[2-(8-oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one
PubChem CID90967815
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name10-[2-(8-oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one
SMILESC=CC(=O)CCCCCCCC1(CCCCCCCC(=O)C=C)CCCCCO1
InChIInChI=1S/C26H44O3/c1-3-24(27)18-12-7-5-9-14-20-26(22-16-11-17-23-29-26)21-15-10-6-8-13-19-25(28)4-2/h3-4H,1-2,5-23H2
InChIKeyNVJVAPYYTYBVDH-UHFFFAOYSA-N
XLogP7.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(8-oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one?
The IUPAC name of 10-[2-(8-oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one (CID 90967815) is 10-[2-(8-oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one.
What is the SMILES notation for 10-[2-(8-oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one?
The canonical SMILES for 10-[2-(8-oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one is C=CC(=O)CCCCCCCC1(CCCCCCCC(=O)C=C)CCCCCO1.
What is the InChIKey of 10-[2-(8-oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one?
The InChIKey is NVJVAPYYTYBVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-3-24(27)18-12-7-5-9-14-20-26(22-16-11-17-23-29-26)21-15-10-6-8-13-19-25(28)4-2/h3-4H,1-2,5-23H2.
What are the key properties of 10-[2-(8-oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one?
10-[2-(8-oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one has a molecular weight of 404.64 g/mol, XLogP of 7.29, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(8-oxodec-9-enyl)oxepan-2-yl]dec-1-en-3-one is sourced from PubChem (CID 90967815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).