1-(3-dodecyloxiran-2-yl)ethanone

C16H30O2 — CID 90977884

IUPAC1-(3-dodecyloxiran-2-yl)ethanone
SMILESCCCCCCCCCCCCC1OC1C(C)=O
InChIInChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18-15)14(2)17/h15-16H,3-13H2,1-2H3
InChIKeyICEGIMRDINOUJF-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.65
Rot. Bonds12

About 1-(3-dodecyloxiran-2-yl)ethanone

1-(3-dodecyloxiran-2-yl)ethanone (PubChem CID 90977884) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 1-(3-dodecyloxiran-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-dodecyloxiran-2-yl)ethanone
PubChem CID90977884
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name1-(3-dodecyloxiran-2-yl)ethanone
SMILESCCCCCCCCCCCCC1OC1C(C)=O
InChIInChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18-15)14(2)17/h15-16H,3-13H2,1-2H3
InChIKeyICEGIMRDINOUJF-UHFFFAOYSA-N
XLogP4.65
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-dodecyloxiran-2-yl)ethanone?
The IUPAC name of 1-(3-dodecyloxiran-2-yl)ethanone (CID 90977884) is 1-(3-dodecyloxiran-2-yl)ethanone.
What is the SMILES notation for 1-(3-dodecyloxiran-2-yl)ethanone?
The canonical SMILES for 1-(3-dodecyloxiran-2-yl)ethanone is CCCCCCCCCCCCC1OC1C(C)=O.
What is the InChIKey of 1-(3-dodecyloxiran-2-yl)ethanone?
The InChIKey is ICEGIMRDINOUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18-15)14(2)17/h15-16H,3-13H2,1-2H3.
What are the key properties of 1-(3-dodecyloxiran-2-yl)ethanone?
1-(3-dodecyloxiran-2-yl)ethanone has a molecular weight of 254.41 g/mol, XLogP of 4.65, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-dodecyloxiran-2-yl)ethanone is sourced from PubChem (CID 90977884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).