[2-methyl-2-(3-nonoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl nonanoate

C26H48O6 — CID 121354384

IUPAC[2-methyl-2-(3-nonoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl nonanoate
SMILESCCCCCCCCCOC(=O)CCC1(C)OCC(COC(=O)CCCCCCCC)O1
InChIInChI=1S/C26H48O6/c1-4-6-8-10-12-14-16-20-29-25(28)18-19-26(3)31-22-23(32-26)21-30-24(27)17-15-13-11-9-7-5-2/h23H,4-22H2,1-3H3
InChIKeyHENFJVMNONNHGR-UHFFFAOYSA-N
MW456.66 g/mol
LogP6.49
Rot. Bonds20

About [2-methyl-2-(3-nonoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl nonanoate

[2-methyl-2-(3-nonoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl nonanoate (PubChem CID 121354384) has the molecular formula C26H48O6 and a molecular weight of 456.66 g/mol. Its IUPAC name is [2-methyl-2-(3-nonoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl nonanoate.

Molecular Properties

Compound Name[2-methyl-2-(3-nonoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl nonanoate
PubChem CID121354384
Molecular FormulaC26H48O6
Molecular Weight456.66 g/mol
Exact Mass456.35
IUPAC Name[2-methyl-2-(3-nonoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl nonanoate
SMILESCCCCCCCCCOC(=O)CCC1(C)OCC(COC(=O)CCCCCCCC)O1
InChIInChI=1S/C26H48O6/c1-4-6-8-10-12-14-16-20-29-25(28)18-19-26(3)31-22-23(32-26)21-30-24(27)17-15-13-11-9-7-5-2/h23H,4-22H2,1-3H3
InChIKeyHENFJVMNONNHGR-UHFFFAOYSA-N
XLogP6.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(3-nonoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl nonanoate?
The IUPAC name of [2-methyl-2-(3-nonoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl nonanoate (CID 121354384) is [2-methyl-2-(3-nonoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl nonanoate.
What is the SMILES notation for [2-methyl-2-(3-nonoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl nonanoate?
The canonical SMILES for [2-methyl-2-(3-nonoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl nonanoate is CCCCCCCCCOC(=O)CCC1(C)OCC(COC(=O)CCCCCCCC)O1.
What is the InChIKey of [2-methyl-2-(3-nonoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl nonanoate?
The InChIKey is HENFJVMNONNHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O6/c1-4-6-8-10-12-14-16-20-29-25(28)18-19-26(3)31-22-23(32-26)21-30-24(27)17-15-13-11-9-7-5-2/h23H,4-22H2,1-3H3.
What are the key properties of [2-methyl-2-(3-nonoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl nonanoate?
[2-methyl-2-(3-nonoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl nonanoate has a molecular weight of 456.66 g/mol, XLogP of 6.49, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(3-nonoxy-3-oxopropyl)-1,3-dioxolan-4-yl]methyl nonanoate is sourced from PubChem (CID 121354384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).