[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl 7-methyloctanoate

C26H48O6 — CID 121354385

IUPAC[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl 7-methyloctanoate
SMILESCC(C)CCCCCCOC(=O)CCC1(C)OCC(COC(=O)CCCCCC(C)C)O1
InChIInChI=1S/C26H48O6/c1-21(2)13-9-6-7-12-18-29-25(28)16-17-26(5)31-20-23(32-26)19-30-24(27)15-11-8-10-14-22(3)4/h21-23H,6-20H2,1-5H3
InChIKeyVUYBDKUHVBKNFY-UHFFFAOYSA-N
MW456.66 g/mol
LogP6.20
Rot. Bonds18

About [2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl 7-methyloctanoate

[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl 7-methyloctanoate (PubChem CID 121354385) has the molecular formula C26H48O6 and a molecular weight of 456.66 g/mol. Its IUPAC name is [2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl 7-methyloctanoate.

Molecular Properties

Compound Name[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl 7-methyloctanoate
PubChem CID121354385
Molecular FormulaC26H48O6
Molecular Weight456.66 g/mol
Exact Mass456.35
IUPAC Name[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl 7-methyloctanoate
SMILESCC(C)CCCCCCOC(=O)CCC1(C)OCC(COC(=O)CCCCCC(C)C)O1
InChIInChI=1S/C26H48O6/c1-21(2)13-9-6-7-12-18-29-25(28)16-17-26(5)31-20-23(32-26)19-30-24(27)15-11-8-10-14-22(3)4/h21-23H,6-20H2,1-5H3
InChIKeyVUYBDKUHVBKNFY-UHFFFAOYSA-N
XLogP6.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 56.20
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-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl 7-methyloctanoate?
The IUPAC name of [2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl 7-methyloctanoate (CID 121354385) is [2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl 7-methyloctanoate.
What is the SMILES notation for [2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl 7-methyloctanoate?
The canonical SMILES for [2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl 7-methyloctanoate is CC(C)CCCCCCOC(=O)CCC1(C)OCC(COC(=O)CCCCCC(C)C)O1.
What is the InChIKey of [2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl 7-methyloctanoate?
The InChIKey is VUYBDKUHVBKNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O6/c1-21(2)13-9-6-7-12-18-29-25(28)16-17-26(5)31-20-23(32-26)19-30-24(27)15-11-8-10-14-22(3)4/h21-23H,6-20H2,1-5H3.
What are the key properties of [2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl 7-methyloctanoate?
[2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl 7-methyloctanoate has a molecular weight of 456.66 g/mol, XLogP of 6.20, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl 7-methyloctanoate is sourced from PubChem (CID 121354385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).