(5-formyloxolan-2-yl)methyl dodecanoate

C18H32O4 — CID 126696508

IUPAC(5-formyloxolan-2-yl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1CCC(C=O)O1
InChIInChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-18(20)21-15-17-13-12-16(14-19)22-17/h14,16-17H,2-13,15H2,1H3
InChIKeyXHWNAASRADOTMG-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.20
Rot. Bonds13

About (5-formyloxolan-2-yl)methyl dodecanoate

(5-formyloxolan-2-yl)methyl dodecanoate (PubChem CID 126696508) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (5-formyloxolan-2-yl)methyl dodecanoate.

Molecular Properties

Compound Name(5-formyloxolan-2-yl)methyl dodecanoate
PubChem CID126696508
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(5-formyloxolan-2-yl)methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1CCC(C=O)O1
InChIInChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-18(20)21-15-17-13-12-16(14-19)22-17/h14,16-17H,2-13,15H2,1H3
InChIKeyXHWNAASRADOTMG-UHFFFAOYSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-formyloxolan-2-yl)methyl dodecanoate?
The IUPAC name of (5-formyloxolan-2-yl)methyl dodecanoate (CID 126696508) is (5-formyloxolan-2-yl)methyl dodecanoate.
What is the SMILES notation for (5-formyloxolan-2-yl)methyl dodecanoate?
The canonical SMILES for (5-formyloxolan-2-yl)methyl dodecanoate is CCCCCCCCCCCC(=O)OCC1CCC(C=O)O1.
What is the InChIKey of (5-formyloxolan-2-yl)methyl dodecanoate?
The InChIKey is XHWNAASRADOTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-18(20)21-15-17-13-12-16(14-19)22-17/h14,16-17H,2-13,15H2,1H3.
What are the key properties of (5-formyloxolan-2-yl)methyl dodecanoate?
(5-formyloxolan-2-yl)methyl dodecanoate has a molecular weight of 312.45 g/mol, XLogP of 4.20, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyloxolan-2-yl)methyl dodecanoate is sourced from PubChem (CID 126696508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).