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

C88H150O24 — CID 157484688

IUPACdiethyl 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
SMILESC=O.C=O.C=O.C=O.C=O.C=O.CCOC(=O)CC(CC1CCC(CC2CCC(CC(CC(C)=O)C(C)=O)C(C)C2)CC1C)C(=O)OCC.CCOC(=O)CC(CC1CCC(CC2CCC(CC(CC(C)=O)C(C)=O)CC2)CC1)C(=O)OCC.CCOC(=O)CC(CCC(C)CCCCC(CC(C)=O)C(C)=O)C(=O)OCC
InChIInChI=1S/C31H52O6.C29H48O6.C22H38O6.6CH2O/c1-7-36-30(34)19-29(31(35)37-8-2)18-27-12-10-25(14-21(27)4)16-24-9-11-26(20(3)13-24)17-28(23(6)33)15-22(5)32;1-5-34-28(32)19-27(29(33)35-6-2)18-25-13-9-23(10-14-25)16-22-7-11-24(12-8-22)17-26(21(4)31)15-20(3)30;1-6-27-21(25)15-20(22(26)28-7-2)13-12-16(3)10-8-9-11-19(18(5)24)14-17(4)23;6*1-2/h20-21,24-29H,7-19H2,1-6H3;22-27H,5-19H2,1-4H3;16,19-20H,6-15H2,1-5H3;6*1H2
InChIKeyBWOKYLAEKFYTLP-UHFFFAOYSA-N
MW1592.14 g/mol
LogP15.84
Rot. Bonds44

About 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

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 (PubChem CID 157484688) has the molecular formula C88H150O24 and a molecular weight of 1592.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl 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
PubChem CID157484688
Molecular FormulaC88H150O24
Molecular Weight1592.14 g/mol
Exact Mass1591.05
IUPAC Namediethyl 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
SMILESC=O.C=O.C=O.C=O.C=O.C=O.CCOC(=O)CC(CC1CCC(CC2CCC(CC(CC(C)=O)C(C)=O)C(C)C2)CC1C)C(=O)OCC.CCOC(=O)CC(CC1CCC(CC2CCC(CC(CC(C)=O)C(C)=O)CC2)CC1)C(=O)OCC.CCOC(=O)CC(CCC(C)CCCCC(CC(C)=O)C(C)=O)C(=O)OCC
InChIInChI=1S/C31H52O6.C29H48O6.C22H38O6.6CH2O/c1-7-36-30(34)19-29(31(35)37-8-2)18-27-12-10-25(14-21(27)4)16-24-9-11-26(20(3)13-24)17-28(23(6)33)15-22(5)32;1-5-34-28(32)19-27(29(33)35-6-2)18-25-13-9-23(10-14-25)16-22-7-11-24(12-8-22)17-26(21(4)31)15-20(3)30;1-6-27-21(25)15-20(22(26)28-7-2)13-12-16(3)10-8-9-11-19(18(5)24)14-17(4)23;6*1-2/h20-21,24-29H,7-19H2,1-6H3;22-27H,5-19H2,1-4H3;16,19-20H,6-15H2,1-5H3;6*1H2
InChIKeyBWOKYLAEKFYTLP-UHFFFAOYSA-N
XLogP15.84
TPSA362.64 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds44
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001592.14
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde
CID 159810817
diethyl 2-[[4-[[4-(2-ethylpentyl)cyclohexyl]methyl]cyclohexyl]methyl]butanedioate
CID 158728677
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
(3S)-3-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 90086761
diethyl 2-(3-piperidin-1-ylpropyl)butanedioate
CID 90300751
[4,7,8-trimethyl-9-[2-methyl-4-[2-[4-(4-pentylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]ethyl]cyclohexyl]nonyl] 2-methylprop-2-enoate
CID 138529774
methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate
CID 152865131
ethyl 2-ethyl-5-(4-hydroxycyclohexyl)-4-methylpentanoate
CID 131972278
ethyl 7-hydroxy-3-methylheptanoate
CID 15832984

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=O.C=O.C=O.C=O.C=O.C=O.CCOC(=O)CC(CC1CCC(CC2CCC(CC(CC(C)=O)C(C)=O)C(C)C2)CC1C)C(=O)OCC.CCOC(=O)CC(CC1CCC(CC2CCC(CC(CC(C)=O)C(C)=O)CC2)CC1)C(=O)OCC.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;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?
The InChIKey is BWOKYLAEKFYTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O6.C29H48O6.C22H38O6.6CH2O/c1-7-36-30(34)19-29(31(35)37-8-2)18-27-12-10-25(14-21(27)4)16-24-9-11-26(20(3)13-24)17-28(23(6)33)15-22(5)32;1-5-34-28(32)19-27(29(33)35-6-2)18-25-13-9-23(10-14-25)16-22-7-11-24(12-8-22)17-26(21(4)31)15-20(3)30;1-6-27-21(25)15-20(22(26)28-7-2)13-12-16(3)10-8-9-11-19(18(5)24)14-17(4)23;6*1-2/h20-21,24-29H,7-19H2,1-6H3;22-27H,5-19H2,1-4H3;16,19-20H,6-15H2,1-5H3;6*1H2.
What are the key properties of 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?
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 has a molecular weight of 1592.14 g/mol, XLogP of 15.84, 44 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157484688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).