benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate

C25H38O4 — CID 134301769

IUPACbenzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate
SMILESCCCCCC1CC(C2OC2CCCCCCCC(=O)OCc2ccccc2)O1
InChIInChI=1S/C25H38O4/c1-2-3-8-15-21-18-23(28-21)25-22(29-25)16-11-5-4-6-12-17-24(26)27-19-20-13-9-7-10-14-20/h7,9-10,13-14,21-23,25H,2-6,8,11-12,15-19H2,1H3
InChIKeyKFDZNXKJYOXFBQ-UHFFFAOYSA-N
MW402.58 g/mol
LogP5.97
Rot. Bonds15

About benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate

benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate (PubChem CID 134301769) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate.

Molecular Properties

Compound Namebenzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate
PubChem CID134301769
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Namebenzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate
SMILESCCCCCC1CC(C2OC2CCCCCCCC(=O)OCc2ccccc2)O1
InChIInChI=1S/C25H38O4/c1-2-3-8-15-21-18-23(28-21)25-22(29-25)16-11-5-4-6-12-17-24(26)27-19-20-13-9-7-10-14-20/h7,9-10,13-14,21-23,25H,2-6,8,11-12,15-19H2,1H3
InChIKeyKFDZNXKJYOXFBQ-UHFFFAOYSA-N
XLogP5.97
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.97
H-Bond Donors ≤ 50
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

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CID 5368290
benzyl 6-hydroxydecanoate
CID 154601453
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CID 91700108

Frequently Asked Questions

What is the IUPAC name of benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate?
The IUPAC name of benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate (CID 134301769) is benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate.
What is the SMILES notation for benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate?
The canonical SMILES for benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate is CCCCCC1CC(C2OC2CCCCCCCC(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate?
The InChIKey is KFDZNXKJYOXFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4/c1-2-3-8-15-21-18-23(28-21)25-22(29-25)16-11-5-4-6-12-17-24(26)27-19-20-13-9-7-10-14-20/h7,9-10,13-14,21-23,25H,2-6,8,11-12,15-19H2,1H3.
What are the key properties of benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate?
benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate has a molecular weight of 402.58 g/mol, XLogP of 5.97, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate is sourced from PubChem (CID 134301769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).