methyl 6,9-dimethyl-8-oxo-2-(2-oxopropanoyl)hexadecanoate

C22H38O5 — CID 91208075

IUPACmethyl 6,9-dimethyl-8-oxo-2-(2-oxopropanoyl)hexadecanoate
SMILESCCCCCCCC(C)C(=O)CC(C)CCCC(C(=O)OC)C(=O)C(C)=O
InChIInChI=1S/C22H38O5/c1-6-7-8-9-10-13-17(3)20(24)15-16(2)12-11-14-19(22(26)27-5)21(25)18(4)23/h16-17,19H,6-15H2,1-5H3
InChIKeyDMAICQDURXMSMJ-UHFFFAOYSA-N
MW382.54 g/mol
LogP4.70
Rot. Bonds16

About methyl 6,9-dimethyl-8-oxo-2-(2-oxopropanoyl)hexadecanoate

methyl 6,9-dimethyl-8-oxo-2-(2-oxopropanoyl)hexadecanoate (PubChem CID 91208075) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is methyl 6,9-dimethyl-8-oxo-2-(2-oxopropanoyl)hexadecanoate.

Molecular Properties

Compound Namemethyl 6,9-dimethyl-8-oxo-2-(2-oxopropanoyl)hexadecanoate
PubChem CID91208075
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Namemethyl 6,9-dimethyl-8-oxo-2-(2-oxopropanoyl)hexadecanoate
SMILESCCCCCCCC(C)C(=O)CC(C)CCCC(C(=O)OC)C(=O)C(C)=O
InChIInChI=1S/C22H38O5/c1-6-7-8-9-10-13-17(3)20(24)15-16(2)12-11-14-19(22(26)27-5)21(25)18(4)23/h16-17,19H,6-15H2,1-5H3
InChIKeyDMAICQDURXMSMJ-UHFFFAOYSA-N
XLogP4.70
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-acetyloctanoate
CID 121790
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
Diethyl tetradecylpropanedioate
CID 252353
Diethyl 2-tridecylpropanedioate
CID 56676753
Diethyl 2-pentadecylpropanedioate
CID 56676754
Diethyl hexadecylmalonate
CID 96432
Ethyl 2-acetylnonanoate
CID 98975
Diethyl dodecylpropanedioate
CID 252349
Tridecyl Stearoyl Stearate
CID 87208535
Butanedioic acid, 2-(1-oxobutyl)-, 1,4-diethyl ester
CID 170467
Ethyl 2-acetyldecanoate
CID 91163
Diethyl octadecylpropanedioate
CID 252260

Frequently Asked Questions

What is the IUPAC name of methyl 6,9-dimethyl-8-oxo-2-(2-oxopropanoyl)hexadecanoate?
The IUPAC name of methyl 6,9-dimethyl-8-oxo-2-(2-oxopropanoyl)hexadecanoate (CID 91208075) is methyl 6,9-dimethyl-8-oxo-2-(2-oxopropanoyl)hexadecanoate.
What is the SMILES notation for methyl 6,9-dimethyl-8-oxo-2-(2-oxopropanoyl)hexadecanoate?
The canonical SMILES for methyl 6,9-dimethyl-8-oxo-2-(2-oxopropanoyl)hexadecanoate is CCCCCCCC(C)C(=O)CC(C)CCCC(C(=O)OC)C(=O)C(C)=O.
What is the InChIKey of methyl 6,9-dimethyl-8-oxo-2-(2-oxopropanoyl)hexadecanoate?
The InChIKey is DMAICQDURXMSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5/c1-6-7-8-9-10-13-17(3)20(24)15-16(2)12-11-14-19(22(26)27-5)21(25)18(4)23/h16-17,19H,6-15H2,1-5H3.
What are the key properties of methyl 6,9-dimethyl-8-oxo-2-(2-oxopropanoyl)hexadecanoate?
methyl 6,9-dimethyl-8-oxo-2-(2-oxopropanoyl)hexadecanoate has a molecular weight of 382.54 g/mol, XLogP of 4.70, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,9-dimethyl-8-oxo-2-(2-oxopropanoyl)hexadecanoate is sourced from PubChem (CID 91208075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).