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

C56H100O11 — CID 162034755

IUPAC9-[2-methyl-5-[[2-methyl-2-(3-oxobutyl)-5-pentyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one;9-[2-methyl-5-octyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one
SMILESCCCCCC1OC(C)(CCC(C)=O)OC1CC1OC(C)(CCC(C)=O)OC1CCCCCCCC(C)=O.CCCCCCCCC1OC(C)(CCC(C)=O)OC1CCCCCCCC(C)=O
InChIInChI=1S/C31H54O7.C25H46O4/c1-7-8-12-16-26-28(37-30(5,35-26)20-18-24(3)33)22-29-27(17-14-11-9-10-13-15-23(2)32)36-31(6,38-29)21-19-25(4)34;1-5-6-7-8-11-14-17-23-24(18-15-12-9-10-13-16-21(2)26)29-25(4,28-23)20-19-22(3)27/h26-29H,7-22H2,1-6H3;23-24H,5-20H2,1-4H3
InChIKeyYWMQXCUZAMEWGI-UHFFFAOYSA-N
MW949.40 g/mol
LogP13.94
Rot. Bonds38

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

9-[2-methyl-5-[[2-methyl-2-(3-oxobutyl)-5-pentyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one;9-[2-methyl-5-octyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one (PubChem CID 162034755) has the molecular formula C56H100O11 and a molecular weight of 949.40 g/mol. Its IUPAC name is 9-[2-methyl-5-[[2-methyl-2-(3-oxobutyl)-5-pentyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one;9-[2-methyl-5-octyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one.

Molecular Properties

Compound Name9-[2-methyl-5-[[2-methyl-2-(3-oxobutyl)-5-pentyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one;9-[2-methyl-5-octyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one
PubChem CID162034755
Molecular FormulaC56H100O11
Molecular Weight949.40 g/mol
Exact Mass948.73
IUPAC Name9-[2-methyl-5-[[2-methyl-2-(3-oxobutyl)-5-pentyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one;9-[2-methyl-5-octyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one
SMILESCCCCCC1OC(C)(CCC(C)=O)OC1CC1OC(C)(CCC(C)=O)OC1CCCCCCCC(C)=O.CCCCCCCCC1OC(C)(CCC(C)=O)OC1CCCCCCCC(C)=O
InChIInChI=1S/C31H54O7.C25H46O4/c1-7-8-12-16-26-28(37-30(5,35-26)20-18-24(3)33)22-29-27(17-14-11-9-10-13-15-23(2)32)36-31(6,38-29)21-19-25(4)34;1-5-6-7-8-11-14-17-23-24(18-15-12-9-10-13-16-21(2)26)29-25(4,28-23)20-19-22(3)27/h26-29H,7-22H2,1-6H3;23-24H,5-20H2,1-4H3
InChIKeyYWMQXCUZAMEWGI-UHFFFAOYSA-N
XLogP13.94
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.40
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 173226284
nonan-2-one
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decan-2-one
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CID 529806
docosan-2-one
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methanol;octan-2-one
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octan-2-one;platinum
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methane;octan-2-one
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nickel;octan-2-one
CID 174810035
3-methyl-6-(8-oxononyl)-5-[(3-pentyloxiran-2-yl)methyl]-1,4-dioxan-2-one
CID 59383204
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475

Frequently Asked Questions

What is the IUPAC name of 9-[2-methyl-5-[[2-methyl-2-(3-oxobutyl)-5-pentyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one;9-[2-methyl-5-octyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one?
The IUPAC name of 9-[2-methyl-5-[[2-methyl-2-(3-oxobutyl)-5-pentyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one;9-[2-methyl-5-octyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one (CID 162034755) is 9-[2-methyl-5-[[2-methyl-2-(3-oxobutyl)-5-pentyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one;9-[2-methyl-5-octyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one.
What is the SMILES notation for 9-[2-methyl-5-[[2-methyl-2-(3-oxobutyl)-5-pentyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one;9-[2-methyl-5-octyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one?
The canonical SMILES for 9-[2-methyl-5-[[2-methyl-2-(3-oxobutyl)-5-pentyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one;9-[2-methyl-5-octyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one is CCCCCC1OC(C)(CCC(C)=O)OC1CC1OC(C)(CCC(C)=O)OC1CCCCCCCC(C)=O.CCCCCCCCC1OC(C)(CCC(C)=O)OC1CCCCCCCC(C)=O.
What is the InChIKey of 9-[2-methyl-5-[[2-methyl-2-(3-oxobutyl)-5-pentyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one;9-[2-methyl-5-octyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one?
The InChIKey is YWMQXCUZAMEWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O7.C25H46O4/c1-7-8-12-16-26-28(37-30(5,35-26)20-18-24(3)33)22-29-27(17-14-11-9-10-13-15-23(2)32)36-31(6,38-29)21-19-25(4)34;1-5-6-7-8-11-14-17-23-24(18-15-12-9-10-13-16-21(2)26)29-25(4,28-23)20-19-22(3)27/h26-29H,7-22H2,1-6H3;23-24H,5-20H2,1-4H3.
What are the key properties of 9-[2-methyl-5-[[2-methyl-2-(3-oxobutyl)-5-pentyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one;9-[2-methyl-5-octyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one?
9-[2-methyl-5-[[2-methyl-2-(3-oxobutyl)-5-pentyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one;9-[2-methyl-5-octyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one has a molecular weight of 949.40 g/mol, XLogP of 13.94, 38 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-methyl-5-[[2-methyl-2-(3-oxobutyl)-5-pentyl-1,3-dioxolan-4-yl]methyl]-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one;9-[2-methyl-5-octyl-2-(3-oxobutyl)-1,3-dioxolan-4-yl]nonan-2-one is sourced from PubChem (CID 162034755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).