1-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxopentyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]undecan-3-one

C29H50O8 — CID 58219238

IUPAC1-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxopentyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]undecan-3-one
SMILESCCCCCCCCC(=O)CCC1(C)OCC(C2OC(C)(C)OC2C2COC(C)(CCC(=O)CC)O2)O1
InChIInChI=1S/C29H50O8/c1-7-9-10-11-12-13-14-22(31)16-18-29(6)33-20-24(35-29)26-25(36-27(3,4)37-26)23-19-32-28(5,34-23)17-15-21(30)8-2/h23-26H,7-20H2,1-6H3
InChIKeyJJZMURSLHOIJHT-UHFFFAOYSA-N
MW526.71 g/mol
LogP5.63
Rot. Bonds16

About 1-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxopentyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]undecan-3-one

1-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxopentyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]undecan-3-one (PubChem CID 58219238) has the molecular formula C29H50O8 and a molecular weight of 526.71 g/mol. Its IUPAC name is 1-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxopentyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]undecan-3-one.

Molecular Properties

Compound Name1-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxopentyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]undecan-3-one
PubChem CID58219238
Molecular FormulaC29H50O8
Molecular Weight526.71 g/mol
Exact Mass526.35
IUPAC Name1-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxopentyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]undecan-3-one
SMILESCCCCCCCCC(=O)CCC1(C)OCC(C2OC(C)(C)OC2C2COC(C)(CCC(=O)CC)O2)O1
InChIInChI=1S/C29H50O8/c1-7-9-10-11-12-13-14-22(31)16-18-29(6)33-20-24(35-29)26-25(36-27(3,4)37-26)23-19-32-28(5,34-23)17-15-21(30)8-2/h23-26H,7-20H2,1-6H3
InChIKeyJJZMURSLHOIJHT-UHFFFAOYSA-N
XLogP5.63
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxopentyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]undecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxopentyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]undecan-3-one?
The IUPAC name of 1-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxopentyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]undecan-3-one (CID 58219238) is 1-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxopentyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]undecan-3-one.
What is the SMILES notation for 1-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxopentyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]undecan-3-one?
The canonical SMILES for 1-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxopentyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]undecan-3-one is CCCCCCCCC(=O)CCC1(C)OCC(C2OC(C)(C)OC2C2COC(C)(CCC(=O)CC)O2)O1.
What is the InChIKey of 1-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxopentyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]undecan-3-one?
The InChIKey is JJZMURSLHOIJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O8/c1-7-9-10-11-12-13-14-22(31)16-18-29(6)33-20-24(35-29)26-25(36-27(3,4)37-26)23-19-32-28(5,34-23)17-15-21(30)8-2/h23-26H,7-20H2,1-6H3.
What are the key properties of 1-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxopentyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]undecan-3-one?
1-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxopentyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]undecan-3-one has a molecular weight of 526.71 g/mol, XLogP of 5.63, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,2-dimethyl-5-[2-methyl-2-(3-oxopentyl)-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-methyl-1,3-dioxolan-2-yl]undecan-3-one is sourced from PubChem (CID 58219238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).