1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate

C17H32O4 — CID 101288801

IUPAC1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate
SMILESCCCCCCCCCC1OC1CCC(=O)OC(C)CO
InChIInChI=1S/C17H32O4/c1-3-4-5-6-7-8-9-10-15-16(21-15)11-12-17(19)20-14(2)13-18/h14-16,18H,3-13H2,1-2H3
InChIKeyVMVYGYIWUZBSHG-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.60
Rot. Bonds13

About 1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate

1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate (PubChem CID 101288801) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate.

Molecular Properties

Compound Name1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate
PubChem CID101288801
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate
SMILESCCCCCCCCCC1OC1CCC(=O)OC(C)CO
InChIInChI=1S/C17H32O4/c1-3-4-5-6-7-8-9-10-15-16(21-15)11-12-17(19)20-14(2)13-18/h14-16,18H,3-13H2,1-2H3
InChIKeyVMVYGYIWUZBSHG-UHFFFAOYSA-N
XLogP3.60
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.60
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

1-hydroxypropan-2-yl 2-(3-decyloxiran-2-yl)acetate
CID 101288800
2-[3-(3-decyloxiran-2-yl)propanoyloxy]propyl 3-(3-decyloxiran-2-yl)propanoate
CID 101288877
2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate
CID 101288816
1-hydroxypropan-2-yl henicosanoate
CID 102118706
1-hydroxypropan-2-yl octadecanoate
CID 19818079
1-hydroxypropan-2-yl 11-(3-methyloxiran-2-yl)undecanoate
CID 101288809
2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate
CID 101288777
1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate
CID 89242229
1-(3-pentyloxiran-2-yl)undecan-3-one
CID 88800789
[2-[8-[(2S,3R)-3-[[(2S,3S)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-3-[8-[(2S,3R)-3-[[(2S,3R)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]propyl] 8-[(2R,3S)-3-[[(2R,3S)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoate
CID 124745974
2-heptyl-3-octyloxirane
CID 57269313
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate?
The IUPAC name of 1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate (CID 101288801) is 1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate.
What is the SMILES notation for 1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate?
The canonical SMILES for 1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate is CCCCCCCCCC1OC1CCC(=O)OC(C)CO.
What is the InChIKey of 1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate?
The InChIKey is VMVYGYIWUZBSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-3-4-5-6-7-8-9-10-15-16(21-15)11-12-17(19)20-14(2)13-18/h14-16,18H,3-13H2,1-2H3.
What are the key properties of 1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate?
1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate has a molecular weight of 300.44 g/mol, XLogP of 3.60, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropan-2-yl 3-(3-nonyloxiran-2-yl)propanoate is sourced from PubChem (CID 101288801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).