1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate

C27H50O4 — CID 57375926

IUPAC1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1COC2(CCCCC2)O1
InChIInChI=1S/C27H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-26(28)29-23-25-24-30-27(31-25)21-18-16-19-22-27/h25H,2-24H2,1H3
InChIKeyBQYWSIXWGYRUSU-UHFFFAOYSA-N
MW438.69 g/mol
LogP7.87
Rot. Bonds18

About 1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate

1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate (PubChem CID 57375926) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate
PubChem CID57375926
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1COC2(CCCCC2)O1
InChIInChI=1S/C27H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-26(28)29-23-25-24-30-27(31-25)21-18-16-19-22-27/h25H,2-24H2,1H3
InChIKeyBQYWSIXWGYRUSU-UHFFFAOYSA-N
XLogP7.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate?
The IUPAC name of 1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate (CID 57375926) is 1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate?
The canonical SMILES for 1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC1COC2(CCCCC2)O1.
What is the InChIKey of 1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate?
The InChIKey is BQYWSIXWGYRUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-26(28)29-23-25-24-30-27(31-25)21-18-16-19-22-27/h25H,2-24H2,1H3.
What are the key properties of 1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate?
1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate has a molecular weight of 438.69 g/mol, XLogP of 7.87, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decan-3-ylmethyl octadecanoate is sourced from PubChem (CID 57375926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).