methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate

C21H32O4 — CID 139612521

IUPACmethyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate
SMILESCCCCCCCCCCCOc1ccccc1C1OC1C(=O)OC
InChIInChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-13-16-24-18-15-12-11-14-17(18)19-20(25-19)21(22)23-2/h11-12,14-15,19-20H,3-10,13,16H2,1-2H3
InChIKeyKRQDOXSUMHHCNR-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.21
Rot. Bonds13

About methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate

methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate (PubChem CID 139612521) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate
PubChem CID139612521
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate
SMILESCCCCCCCCCCCOc1ccccc1C1OC1C(=O)OC
InChIInChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-13-16-24-18-15-12-11-14-17(18)19-20(25-19)21(22)23-2/h11-12,14-15,19-20H,3-10,13,16H2,1-2H3
InChIKeyKRQDOXSUMHHCNR-UHFFFAOYSA-N
XLogP5.21
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate?
The IUPAC name of methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate (CID 139612521) is methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate is CCCCCCCCCCCOc1ccccc1C1OC1C(=O)OC.
What is the InChIKey of methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate?
The InChIKey is KRQDOXSUMHHCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-4-5-6-7-8-9-10-13-16-24-18-15-12-11-14-17(18)19-20(25-19)21(22)23-2/h11-12,14-15,19-20H,3-10,13,16H2,1-2H3.
What are the key properties of methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate?
methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate has a molecular weight of 348.48 g/mol, XLogP of 5.21, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-undecoxyphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 139612521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).