2-decyl-3,6-dihydro-2H-oxepin-7-one

C16H28O2 — CID 91350217

IUPAC2-decyl-3,6-dihydro-2H-oxepin-7-one
SMILESCCCCCCCCCCC1CC=CCC(=O)O1
InChIInChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(17)18-15/h10-11,15H,2-9,12-14H2,1H3
InChIKeyHCPDLZWPOBMUOP-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.78
Rot. Bonds9

About 2-decyl-3,6-dihydro-2H-oxepin-7-one

2-decyl-3,6-dihydro-2H-oxepin-7-one (PubChem CID 91350217) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-decyl-3,6-dihydro-2H-oxepin-7-one.

Molecular Properties

Compound Name2-decyl-3,6-dihydro-2H-oxepin-7-one
PubChem CID91350217
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-decyl-3,6-dihydro-2H-oxepin-7-one
SMILESCCCCCCCCCCC1CC=CCC(=O)O1
InChIInChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(17)18-15/h10-11,15H,2-9,12-14H2,1H3
InChIKeyHCPDLZWPOBMUOP-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.78
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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Related Compounds

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(5S)-5-tridecyloxolan-2-one
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(5S)-5-pentacosyloxolan-2-one
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5-octyloxolan-2-one
CID 16821
(2S,7R)-2-hexyl-7-propyl-2,3,6,7-tetrahydrooxepine
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Frequently Asked Questions

What is the IUPAC name of 2-decyl-3,6-dihydro-2H-oxepin-7-one?
The IUPAC name of 2-decyl-3,6-dihydro-2H-oxepin-7-one (CID 91350217) is 2-decyl-3,6-dihydro-2H-oxepin-7-one.
What is the SMILES notation for 2-decyl-3,6-dihydro-2H-oxepin-7-one?
The canonical SMILES for 2-decyl-3,6-dihydro-2H-oxepin-7-one is CCCCCCCCCCC1CC=CCC(=O)O1.
What is the InChIKey of 2-decyl-3,6-dihydro-2H-oxepin-7-one?
The InChIKey is HCPDLZWPOBMUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(17)18-15/h10-11,15H,2-9,12-14H2,1H3.
What are the key properties of 2-decyl-3,6-dihydro-2H-oxepin-7-one?
2-decyl-3,6-dihydro-2H-oxepin-7-one has a molecular weight of 252.40 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-3,6-dihydro-2H-oxepin-7-one is sourced from PubChem (CID 91350217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).