1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one

C14H26O2 — CID 15835896

IUPAC1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one
SMILESCCCCCCCCC(=O)[C@H]1O[C@@H]1C(C)C
InChIInChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-12(15)14-13(16-14)11(2)3/h11,13-14H,4-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyHUVDJWSYNXWJFF-ZIAGYGMSSA-N
MW226.36 g/mol
LogP3.73
Rot. Bonds9

About 1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one

1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one (PubChem CID 15835896) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one
PubChem CID15835896
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one
SMILESCCCCCCCCC(=O)[C@H]1O[C@@H]1C(C)C
InChIInChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-12(15)14-13(16-14)11(2)3/h11,13-14H,4-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyHUVDJWSYNXWJFF-ZIAGYGMSSA-N
XLogP3.73
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.73
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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Related Compounds

(2S,3R)-3-decanoyl-N,N-dimethyloxirane-2-carboxamide
CID 101005767
bis(dodecanoic acid);bis(propan-2-ol);zirconium
CID 158995387
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
dodecanoyl(trihydroxy)phosphanium
CID 57251576
1-(3-methyloxolan-2-yl)nonan-1-one
CID 114966839
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
propan-2-yl undecanoate
CID 3016538
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
2-octyl-3-propan-2-yloxirane
CID 123177081
octadecanamide;bis(propan-2-ol)
CID 90014672

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one?
The IUPAC name of 1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one (CID 15835896) is 1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one.
What is the SMILES notation for 1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one?
The canonical SMILES for 1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one is CCCCCCCCC(=O)[C@H]1O[C@@H]1C(C)C.
What is the InChIKey of 1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one?
The InChIKey is HUVDJWSYNXWJFF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-12(15)14-13(16-14)11(2)3/h11,13-14H,4-10H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one?
1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one has a molecular weight of 226.36 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-propan-2-yloxiran-2-yl]nonan-1-one is sourced from PubChem (CID 15835896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).