dimethyl 2,5-diethylhexanedioate

C12H22O4 — CID 521588

IUPACdimethyl 2,5-diethylhexanedioate
SMILESCCC(CCC(CC)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H22O4/c1-5-9(11(13)15-3)7-8-10(6-2)12(14)16-4/h9-10H,5-8H2,1-4H3
InChIKeyMHQZDNUNANBSDM-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.16
Rot. Bonds7

About dimethyl 2,5-diethylhexanedioate

dimethyl 2,5-diethylhexanedioate (PubChem CID 521588) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dimethyl 2,5-diethylhexanedioate.

Molecular Properties

Compound Namedimethyl 2,5-diethylhexanedioate
PubChem CID521588
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedimethyl 2,5-diethylhexanedioate
SMILESCCC(CCC(CC)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H22O4/c1-5-9(11(13)15-3)7-8-10(6-2)12(14)16-4/h9-10H,5-8H2,1-4H3
InChIKeyMHQZDNUNANBSDM-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-diethylhexanedioate?
The IUPAC name of dimethyl 2,5-diethylhexanedioate (CID 521588) is dimethyl 2,5-diethylhexanedioate.
What is the SMILES notation for dimethyl 2,5-diethylhexanedioate?
The canonical SMILES for dimethyl 2,5-diethylhexanedioate is CCC(CCC(CC)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2,5-diethylhexanedioate?
The InChIKey is MHQZDNUNANBSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-9(11(13)15-3)7-8-10(6-2)12(14)16-4/h9-10H,5-8H2,1-4H3.
What are the key properties of dimethyl 2,5-diethylhexanedioate?
dimethyl 2,5-diethylhexanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-diethylhexanedioate is sourced from PubChem (CID 521588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).