2-hydroxyethyl 3-undecyloxirane-2-carboxylate

C16H30O4 — CID 101288763

IUPAC2-hydroxyethyl 3-undecyloxirane-2-carboxylate
SMILESCCCCCCCCCCCC1OC1C(=O)OCCO
InChIInChI=1S/C16H30O4/c1-2-3-4-5-6-7-8-9-10-11-14-15(20-14)16(18)19-13-12-17/h14-15,17H,2-13H2,1H3
InChIKeyAYEPKJHHZFQEHM-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.21
Rot. Bonds13

About 2-hydroxyethyl 3-undecyloxirane-2-carboxylate

2-hydroxyethyl 3-undecyloxirane-2-carboxylate (PubChem CID 101288763) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 2-hydroxyethyl 3-undecyloxirane-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 3-undecyloxirane-2-carboxylate
PubChem CID101288763
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name2-hydroxyethyl 3-undecyloxirane-2-carboxylate
SMILESCCCCCCCCCCCC1OC1C(=O)OCCO
InChIInChI=1S/C16H30O4/c1-2-3-4-5-6-7-8-9-10-11-14-15(20-14)16(18)19-13-12-17/h14-15,17H,2-13H2,1H3
InChIKeyAYEPKJHHZFQEHM-UHFFFAOYSA-N
XLogP3.21
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
1-[(2S,3R)-3-decyloxiran-2-yl]ethanone
CID 101212240
(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone
CID 15981538
1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one
CID 135060546
1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one
CID 87794847
(2R,3S)-3-dodecyl-N,N-diethyloxirane-2-carboxamide
CID 10638801
4-[(2S,3R)-3-decyloxiran-2-yl]butan-1-ol
CID 170849392
9-(3-heptyloxiran-2-yl)nonan-1-ol
CID 102117929
(2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide
CID 11288680
bis[3-(3-nonyloxiran-2-yl)propyl] but-2-enedioate
CID 54261110
2-[2-(3-decyloxiran-2-yl)acetyl]oxyethyl 2-(3-decyloxiran-2-yl)acetate
CID 101288776

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-undecyloxirane-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 3-undecyloxirane-2-carboxylate (CID 101288763) is 2-hydroxyethyl 3-undecyloxirane-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 3-undecyloxirane-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 3-undecyloxirane-2-carboxylate is CCCCCCCCCCCC1OC1C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 3-undecyloxirane-2-carboxylate?
The InChIKey is AYEPKJHHZFQEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-2-3-4-5-6-7-8-9-10-11-14-15(20-14)16(18)19-13-12-17/h14-15,17H,2-13H2,1H3.
What are the key properties of 2-hydroxyethyl 3-undecyloxirane-2-carboxylate?
2-hydroxyethyl 3-undecyloxirane-2-carboxylate has a molecular weight of 286.41 g/mol, XLogP of 3.21, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-undecyloxirane-2-carboxylate is sourced from PubChem (CID 101288763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).