dodecan-4-yl 2-(oxiran-2-ylmethoxy)benzoate

C22H34O4 — CID 21290881

IUPACdodecan-4-yl 2-(oxiran-2-ylmethoxy)benzoate
SMILESCCCCCCCCC(CCC)OC(=O)c1ccccc1OCC1CO1
InChIInChI=1S/C22H34O4/c1-3-5-6-7-8-9-13-18(12-4-2)26-22(23)20-14-10-11-15-21(20)25-17-19-16-24-19/h10-11,14-15,18-19H,3-9,12-13,16-17H2,1-2H3
InChIKeySTFOSTHZAXLVLO-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.54
Rot. Bonds14

About dodecan-4-yl 2-(oxiran-2-ylmethoxy)benzoate

dodecan-4-yl 2-(oxiran-2-ylmethoxy)benzoate (PubChem CID 21290881) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is dodecan-4-yl 2-(oxiran-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namedodecan-4-yl 2-(oxiran-2-ylmethoxy)benzoate
PubChem CID21290881
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namedodecan-4-yl 2-(oxiran-2-ylmethoxy)benzoate
SMILESCCCCCCCCC(CCC)OC(=O)c1ccccc1OCC1CO1
InChIInChI=1S/C22H34O4/c1-3-5-6-7-8-9-13-18(12-4-2)26-22(23)20-14-10-11-15-21(20)25-17-19-16-24-19/h10-11,14-15,18-19H,3-9,12-13,16-17H2,1-2H3
InChIKeySTFOSTHZAXLVLO-UHFFFAOYSA-N
XLogP5.54
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.54
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

tetradecan-4-yl 2-methoxybenzoate
CID 531550
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
pentadecan-5-yl 2-methoxybenzoate
CID 531554
tetradecan-4-yl 2-chlorobenzoate
CID 531605
tetradecan-5-yl 2-methylbenzoate
CID 531583
pentadecan-6-yl 2-chlorobenzoate
CID 531611
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
decan-4-yl benzoate
CID 13141769
2-O-hexadecan-8-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 142660148

Frequently Asked Questions

What is the IUPAC name of dodecan-4-yl 2-(oxiran-2-ylmethoxy)benzoate?
The IUPAC name of dodecan-4-yl 2-(oxiran-2-ylmethoxy)benzoate (CID 21290881) is dodecan-4-yl 2-(oxiran-2-ylmethoxy)benzoate.
What is the SMILES notation for dodecan-4-yl 2-(oxiran-2-ylmethoxy)benzoate?
The canonical SMILES for dodecan-4-yl 2-(oxiran-2-ylmethoxy)benzoate is CCCCCCCCC(CCC)OC(=O)c1ccccc1OCC1CO1.
What is the InChIKey of dodecan-4-yl 2-(oxiran-2-ylmethoxy)benzoate?
The InChIKey is STFOSTHZAXLVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-6-7-8-9-13-18(12-4-2)26-22(23)20-14-10-11-15-21(20)25-17-19-16-24-19/h10-11,14-15,18-19H,3-9,12-13,16-17H2,1-2H3.
What are the key properties of dodecan-4-yl 2-(oxiran-2-ylmethoxy)benzoate?
dodecan-4-yl 2-(oxiran-2-ylmethoxy)benzoate has a molecular weight of 362.51 g/mol, XLogP of 5.54, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-4-yl 2-(oxiran-2-ylmethoxy)benzoate is sourced from PubChem (CID 21290881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).