1-hydroxypropan-2-yl 11-(3-methyloxiran-2-yl)undecanoate

C17H32O4 — CID 101288809

IUPAC1-hydroxypropan-2-yl 11-(3-methyloxiran-2-yl)undecanoate
SMILESCC(CO)OC(=O)CCCCCCCCCCC1OC1C
InChIInChI=1S/C17H32O4/c1-14(13-18)20-17(19)12-10-8-6-4-3-5-7-9-11-16-15(2)21-16/h14-16,18H,3-13H2,1-2H3
InChIKeyADCFRMYYFGJCIR-UHFFFAOYSA-N
MW300.44 g/mol
LogP3.60
Rot. Bonds13

About 1-hydroxypropan-2-yl 11-(3-methyloxiran-2-yl)undecanoate

1-hydroxypropan-2-yl 11-(3-methyloxiran-2-yl)undecanoate (PubChem CID 101288809) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-hydroxypropan-2-yl 11-(3-methyloxiran-2-yl)undecanoate.

Molecular Properties

Compound Name1-hydroxypropan-2-yl 11-(3-methyloxiran-2-yl)undecanoate
PubChem CID101288809
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name1-hydroxypropan-2-yl 11-(3-methyloxiran-2-yl)undecanoate
SMILESCC(CO)OC(=O)CCCCCCCCCCC1OC1C
InChIInChI=1S/C17H32O4/c1-14(13-18)20-17(19)12-10-8-6-4-3-5-7-9-11-16-15(2)21-16/h14-16,18H,3-13H2,1-2H3
InChIKeyADCFRMYYFGJCIR-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 3-(3-nonyloxiran-2-yl)propanoate
CID 101288801
1-hydroxypropan-2-yl 6-hydroxyhexanoate
CID 58519851
1-hydroxypropan-2-yl henicosanoate
CID 102118706
1-hydroxypropan-2-yl octadecanoate
CID 19818079
ethyl 11-(3-methyloxiran-2-yl)undecanoate
CID 101288711
1-hydroxypropan-2-yl 2-(3-decyloxiran-2-yl)acetate
CID 101288800
2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate
CID 101288816
10-(3-methyloxiran-2-yl)decanoic acid
CID 141449209
1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate
CID 89242229
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
bis(6-hydroxyhexan-2-yl) hexanedioate
CID 57127239

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropan-2-yl 11-(3-methyloxiran-2-yl)undecanoate?
The IUPAC name of 1-hydroxypropan-2-yl 11-(3-methyloxiran-2-yl)undecanoate (CID 101288809) is 1-hydroxypropan-2-yl 11-(3-methyloxiran-2-yl)undecanoate.
What is the SMILES notation for 1-hydroxypropan-2-yl 11-(3-methyloxiran-2-yl)undecanoate?
The canonical SMILES for 1-hydroxypropan-2-yl 11-(3-methyloxiran-2-yl)undecanoate is CC(CO)OC(=O)CCCCCCCCCCC1OC1C.
What is the InChIKey of 1-hydroxypropan-2-yl 11-(3-methyloxiran-2-yl)undecanoate?
The InChIKey is ADCFRMYYFGJCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-14(13-18)20-17(19)12-10-8-6-4-3-5-7-9-11-16-15(2)21-16/h14-16,18H,3-13H2,1-2H3.
What are the key properties of 1-hydroxypropan-2-yl 11-(3-methyloxiran-2-yl)undecanoate?
1-hydroxypropan-2-yl 11-(3-methyloxiran-2-yl)undecanoate 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 11-(3-methyloxiran-2-yl)undecanoate is sourced from PubChem (CID 101288809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).