dimethyl 2-decan-2-yl-2-methylpropanedioate

C16H30O4 — CID 139764919

IUPACdimethyl 2-decan-2-yl-2-methylpropanedioate
SMILESCCCCCCCCC(C)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H30O4/c1-6-7-8-9-10-11-12-13(2)16(3,14(17)19-4)15(18)20-5/h13H,6-12H2,1-5H3
InChIKeyLKWLBRHIDUPWOB-UHFFFAOYSA-N
MW286.41 g/mol
LogP3.73
Rot. Bonds10

About dimethyl 2-decan-2-yl-2-methylpropanedioate

dimethyl 2-decan-2-yl-2-methylpropanedioate (PubChem CID 139764919) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is dimethyl 2-decan-2-yl-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-decan-2-yl-2-methylpropanedioate
PubChem CID139764919
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Namedimethyl 2-decan-2-yl-2-methylpropanedioate
SMILESCCCCCCCCC(C)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H30O4/c1-6-7-8-9-10-11-12-13(2)16(3,14(17)19-4)15(18)20-5/h13H,6-12H2,1-5H3
InChIKeyLKWLBRHIDUPWOB-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2,3-trimethylhexadecanoate
CID 87793421
methyl 2,2,3,3,4-pentamethylundecanoate
CID 129069590
methyl 2,2,3-trimethylheptanoate
CID 87200659
methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate
CID 80558570
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
potassium;sodium;2-methyl-2-octan-2-ylpropanedioate
CID 139411583
lithium;potassium;2-heptan-2-yl-2-methylpropanedioate
CID 139411138
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate
CID 101168876
methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate
CID 79623539
2-methoxy-2,3-dimethylundecane
CID 150941081
methyl 2-undecyltridecanoate
CID 176610383
methyl (2S)-2-methylnonanoate
CID 12525304

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-decan-2-yl-2-methylpropanedioate?
The IUPAC name of dimethyl 2-decan-2-yl-2-methylpropanedioate (CID 139764919) is dimethyl 2-decan-2-yl-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-decan-2-yl-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-decan-2-yl-2-methylpropanedioate is CCCCCCCCC(C)C(C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-decan-2-yl-2-methylpropanedioate?
The InChIKey is LKWLBRHIDUPWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-6-7-8-9-10-11-12-13(2)16(3,14(17)19-4)15(18)20-5/h13H,6-12H2,1-5H3.
What are the key properties of dimethyl 2-decan-2-yl-2-methylpropanedioate?
dimethyl 2-decan-2-yl-2-methylpropanedioate has a molecular weight of 286.41 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-decan-2-yl-2-methylpropanedioate is sourced from PubChem (CID 139764919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).