9-[5-[[5-[[5-ethyl-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one

C37H62O10 — CID 59582195

IUPAC9-[5-[[5-[[5-ethyl-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one
SMILESCCC1OC(C)(CCC(C)=O)OC1CC1OC(C)(CCC(C)=O)OC1CC1OC(C)(CCC(C)=O)OC1CCCCCCCC(C)=O
InChIInChI=1S/C37H62O10/c1-9-29-31(44-35(6,42-29)20-17-26(3)39)23-33-34(47-37(8,46-33)22-19-28(5)41)24-32-30(16-14-12-10-11-13-15-25(2)38)43-36(7,45-32)21-18-27(4)40/h29-34H,9-24H2,1-8H3
InChIKeyMFBRTVMKRSNXTR-UHFFFAOYSA-N
MW666.89 g/mol
LogP7.10
Rot. Bonds22

About 9-[5-[[5-[[5-ethyl-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one

9-[5-[[5-[[5-ethyl-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one (PubChem CID 59582195) has the molecular formula C37H62O10 and a molecular weight of 666.89 g/mol. Its IUPAC name is 9-[5-[[5-[[5-ethyl-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one.

Molecular Properties

Compound Name9-[5-[[5-[[5-ethyl-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one
PubChem CID59582195
Molecular FormulaC37H62O10
Molecular Weight666.89 g/mol
Exact Mass666.43
IUPAC Name9-[5-[[5-[[5-ethyl-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one
SMILESCCC1OC(C)(CCC(C)=O)OC1CC1OC(C)(CCC(C)=O)OC1CC1OC(C)(CCC(C)=O)OC1CCCCCCCC(C)=O
InChIInChI=1S/C37H62O10/c1-9-29-31(44-35(6,42-29)20-17-26(3)39)23-33-34(47-37(8,46-33)22-19-28(5)41)24-32-30(16-14-12-10-11-13-15-25(2)38)43-36(7,45-32)21-18-27(4)40/h29-34H,9-24H2,1-8H3
InChIKeyMFBRTVMKRSNXTR-UHFFFAOYSA-N
XLogP7.10
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.89
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[5-[[5-[[5-ethyl-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[5-[[5-[[5-ethyl-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one?
The IUPAC name of 9-[5-[[5-[[5-ethyl-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one (CID 59582195) is 9-[5-[[5-[[5-ethyl-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one.
What is the SMILES notation for 9-[5-[[5-[[5-ethyl-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one?
The canonical SMILES for 9-[5-[[5-[[5-ethyl-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one is CCC1OC(C)(CCC(C)=O)OC1CC1OC(C)(CCC(C)=O)OC1CC1OC(C)(CCC(C)=O)OC1CCCCCCCC(C)=O.
What is the InChIKey of 9-[5-[[5-[[5-ethyl-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one?
The InChIKey is MFBRTVMKRSNXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62O10/c1-9-29-31(44-35(6,42-29)20-17-26(3)39)23-33-34(47-37(8,46-33)22-19-28(5)41)24-32-30(16-14-12-10-11-13-15-25(2)38)43-36(7,45-32)21-18-27(4)40/h29-34H,9-24H2,1-8H3.
What are the key properties of 9-[5-[[5-[[5-ethyl-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one?
9-[5-[[5-[[5-ethyl-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one has a molecular weight of 666.89 g/mol, XLogP of 7.10, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[[5-[[5-ethyl-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]methyl]-2-methyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one is sourced from PubChem (CID 59582195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).