dimethyl 2,5-dimethylhexanedioate

C10H18O4 — CID 5159000

IUPACdimethyl 2,5-dimethylhexanedioate
SMILESCOC(=O)C(C)CCC(C)C(=O)OC
InChIInChI=1S/C10H18O4/c1-7(9(11)13-3)5-6-8(2)10(12)14-4/h7-8H,5-6H2,1-4H3
InChIKeyLHJHRVVZHAHRCZ-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.38
Rot. Bonds5

About dimethyl 2,5-dimethylhexanedioate

dimethyl 2,5-dimethylhexanedioate (PubChem CID 5159000) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is dimethyl 2,5-dimethylhexanedioate.

Molecular Properties

Compound Namedimethyl 2,5-dimethylhexanedioate
PubChem CID5159000
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namedimethyl 2,5-dimethylhexanedioate
SMILESCOC(=O)C(C)CCC(C)C(=O)OC
InChIInChI=1S/C10H18O4/c1-7(9(11)13-3)5-6-8(2)10(12)14-4/h7-8H,5-6H2,1-4H3
InChIKeyLHJHRVVZHAHRCZ-UHFFFAOYSA-N
XLogP1.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-dimethylhexanedioate?
The IUPAC name of dimethyl 2,5-dimethylhexanedioate (CID 5159000) is dimethyl 2,5-dimethylhexanedioate.
What is the SMILES notation for dimethyl 2,5-dimethylhexanedioate?
The canonical SMILES for dimethyl 2,5-dimethylhexanedioate is COC(=O)C(C)CCC(C)C(=O)OC.
What is the InChIKey of dimethyl 2,5-dimethylhexanedioate?
The InChIKey is LHJHRVVZHAHRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(9(11)13-3)5-6-8(2)10(12)14-4/h7-8H,5-6H2,1-4H3.
What are the key properties of dimethyl 2,5-dimethylhexanedioate?
dimethyl 2,5-dimethylhexanedioate has a molecular weight of 202.25 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-dimethylhexanedioate is sourced from PubChem (CID 5159000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).