dimethyl 2-(2-methyloctan-2-yl)propanedioate

C14H26O4 — CID 137470505

IUPACdimethyl 2-(2-methyloctan-2-yl)propanedioate
SMILESCCCCCCC(C)(C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H26O4/c1-6-7-8-9-10-14(2,3)11(12(15)17-4)13(16)18-5/h11H,6-10H2,1-5H3
InChIKeyXUWMIXJCHQIPIU-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.95
Rot. Bonds8

About dimethyl 2-(2-methyloctan-2-yl)propanedioate

dimethyl 2-(2-methyloctan-2-yl)propanedioate (PubChem CID 137470505) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is dimethyl 2-(2-methyloctan-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methyloctan-2-yl)propanedioate
PubChem CID137470505
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namedimethyl 2-(2-methyloctan-2-yl)propanedioate
SMILESCCCCCCC(C)(C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H26O4/c1-6-7-8-9-10-14(2,3)11(12(15)17-4)13(16)18-5/h11H,6-10H2,1-5H3
InChIKeyXUWMIXJCHQIPIU-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.95
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

2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
methyl 2-undecyltridecanoate
CID 176610383
2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid
CID 141433340
methyl (2R,4R)-4-bromo-2-butyl-4-methyl-3-oxotetradecanoate
CID 129383512
3,3-dimethylnonan-2-yl ethyl carbonate
CID 155451609
methyl 2-fluorododecanoate
CID 86171800
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
methyl 2-propyltetradecanoate
CID 174361538
methyl (2R)-2-fluorodecanoate
CID 11333185
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192
methyl hydrogen carbonate;9-octylheptadecan-9-amine
CID 173070784
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methyloctan-2-yl)propanedioate?
The IUPAC name of dimethyl 2-(2-methyloctan-2-yl)propanedioate (CID 137470505) is dimethyl 2-(2-methyloctan-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-methyloctan-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-(2-methyloctan-2-yl)propanedioate is CCCCCCC(C)(C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-methyloctan-2-yl)propanedioate?
The InChIKey is XUWMIXJCHQIPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-7-8-9-10-14(2,3)11(12(15)17-4)13(16)18-5/h11H,6-10H2,1-5H3.
What are the key properties of dimethyl 2-(2-methyloctan-2-yl)propanedioate?
dimethyl 2-(2-methyloctan-2-yl)propanedioate has a molecular weight of 258.36 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methyloctan-2-yl)propanedioate is sourced from PubChem (CID 137470505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).