[2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate

C24H44O6 — CID 121354377

IUPAC[2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1COC(C)(CCC(=O)OCCCC)O1
InChIInChI=1S/C24H44O6/c1-4-6-8-9-10-11-12-13-14-15-22(25)28-19-21-20-29-24(3,30-21)17-16-23(26)27-18-7-5-2/h21H,4-20H2,1-3H3
InChIKeyHNMHXHKSCWIRRU-UHFFFAOYSA-N
MW428.61 g/mol
LogP5.71
Rot. Bonds18

About [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate

[2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate (PubChem CID 121354377) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate.

Molecular Properties

Compound Name[2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate
PubChem CID121354377
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name[2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC1COC(C)(CCC(=O)OCCCC)O1
InChIInChI=1S/C24H44O6/c1-4-6-8-9-10-11-12-13-14-15-22(25)28-19-21-20-29-24(3,30-21)17-16-23(26)27-18-7-5-2/h21H,4-20H2,1-3H3
InChIKeyHNMHXHKSCWIRRU-UHFFFAOYSA-N
XLogP5.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.71
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-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate?
The IUPAC name of [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate (CID 121354377) is [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate.
What is the SMILES notation for [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate?
The canonical SMILES for [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate is CCCCCCCCCCCC(=O)OCC1COC(C)(CCC(=O)OCCCC)O1.
What is the InChIKey of [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate?
The InChIKey is HNMHXHKSCWIRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6/c1-4-6-8-9-10-11-12-13-14-15-22(25)28-19-21-20-29-24(3,30-21)17-16-23(26)27-18-7-5-2/h21H,4-20H2,1-3H3.
What are the key properties of [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate?
[2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate has a molecular weight of 428.61 g/mol, XLogP of 5.71, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-butoxy-3-oxopropyl)-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate is sourced from PubChem (CID 121354377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).