diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde

C24H42O8 — CID 159810817

IUPACdiethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde
SMILESC=O.C=O.CCOC(=O)CC(CCC(C)CCCCC(CC(C)=O)C(C)=O)C(=O)OCC
InChIInChI=1S/C22H38O6.2CH2O/c1-6-27-21(25)15-20(22(26)28-7-2)13-12-16(3)10-8-9-11-19(18(5)24)14-17(4)23;2*1-2/h16,19-20H,6-15H2,1-5H3;2*1H2
InChIKeyNKZOEKZCKLAXPS-UHFFFAOYSA-N
MW458.59 g/mol
LogP3.91
Rot. Bonds16

About diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde

diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde (PubChem CID 159810817) has the molecular formula C24H42O8 and a molecular weight of 458.59 g/mol. Its IUPAC name is diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde.

Molecular Properties

Compound Namediethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde
PubChem CID159810817
Molecular FormulaC24H42O8
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Namediethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde
SMILESC=O.C=O.CCOC(=O)CC(CCC(C)CCCCC(CC(C)=O)C(C)=O)C(=O)OCC
InChIInChI=1S/C22H38O6.2CH2O/c1-6-27-21(25)15-20(22(26)28-7-2)13-12-16(3)10-8-9-11-19(18(5)24)14-17(4)23;2*1-2/h16,19-20H,6-15H2,1-5H3;2*1H2
InChIKeyNKZOEKZCKLAXPS-UHFFFAOYSA-N
XLogP3.91
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;diethyl 2-[[4-[[4-(2-acetyl-4-oxopentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate;diethyl 2-[[4-[[4-(2-acetyl-4-oxopentyl)-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]methyl]butanedioate;formaldehyde
CID 157484688
diethyl 2-octylbutanedioate
CID 15054026
diethyl 2-(3-aminopropyl)butanedioate
CID 90300606
ethyl (4S)-4-methylnonanoate
CID 92950939
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
ethyl 7-hydroxy-3-methylheptanoate
CID 15832984
diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
diethyl 4-methylhexadecanedioate
CID 87116556
ethyl (3R)-3,7,7-trimethyloctanoate
CID 138487370
diethyl 2-propylbutanedioate;N-ethylethanamine
CID 174714247
diethyl 4-methylpentadecanedioate
CID 87116582
ethyl 2-dodecyltetradecanoate
CID 125289764

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde?
The IUPAC name of diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde (CID 159810817) is diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde.
What is the SMILES notation for diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde?
The canonical SMILES for diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde is C=O.C=O.CCOC(=O)CC(CCC(C)CCCCC(CC(C)=O)C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde?
The InChIKey is NKZOEKZCKLAXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O6.2CH2O/c1-6-27-21(25)15-20(22(26)28-7-2)13-12-16(3)10-8-9-11-19(18(5)24)14-17(4)23;2*1-2/h16,19-20H,6-15H2,1-5H3;2*1H2.
What are the key properties of diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde?
diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde has a molecular weight of 458.59 g/mol, XLogP of 3.91, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde is sourced from PubChem (CID 159810817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).