dimethyl 2,2-dimethylhexanedioate

C10H18O4 — CID 28400

IUPACdimethyl 2,2-dimethylhexanedioate
SMILESCOC(=O)CCCC(C)(C)C(=O)OC
InChIInChI=1S/C10H18O4/c1-10(2,9(12)14-4)7-5-6-8(11)13-3/h5-7H2,1-4H3
InChIKeyYVYILWKTNYRFHO-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.53
Rot. Bonds5

About dimethyl 2,2-dimethylhexanedioate

dimethyl 2,2-dimethylhexanedioate (PubChem CID 28400) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is dimethyl 2,2-dimethylhexanedioate.

Molecular Properties

Compound Namedimethyl 2,2-dimethylhexanedioate
PubChem CID28400
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namedimethyl 2,2-dimethylhexanedioate
SMILESCOC(=O)CCCC(C)(C)C(=O)OC
InChIInChI=1S/C10H18O4/c1-10(2,9(12)14-4)7-5-6-8(11)13-3/h5-7H2,1-4H3
InChIKeyYVYILWKTNYRFHO-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-methoxy-2,2-dimethylpentanoate
CID 89066099
9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792
methyl 6,6-dimethylheptanoate
CID 20777196
azane;methyl 5,5-dimethylheptanoate
CID 174428113
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
methyl 5,5-dimethyl-9-oxodecanoate
CID 549826
methyl 5-acetamido-5-methylhexanoate
CID 71347586
dimethyl 5,5,14,14-tetramethyl-8,11-dioxooctadecanedioate
CID 89313630
dimethyl 7-hydroxy-2,2,12,12-tetramethyltridecanedioate
CID 59660139
methyl 5-hydroxy-5-hydroxysulfanylhexanoate
CID 130285719
dimethyl tricosanedioate
CID 12632762
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-dimethylhexanedioate?
The IUPAC name of dimethyl 2,2-dimethylhexanedioate (CID 28400) is dimethyl 2,2-dimethylhexanedioate.
What is the SMILES notation for dimethyl 2,2-dimethylhexanedioate?
The canonical SMILES for dimethyl 2,2-dimethylhexanedioate is COC(=O)CCCC(C)(C)C(=O)OC.
What is the InChIKey of dimethyl 2,2-dimethylhexanedioate?
The InChIKey is YVYILWKTNYRFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-10(2,9(12)14-4)7-5-6-8(11)13-3/h5-7H2,1-4H3.
What are the key properties of dimethyl 2,2-dimethylhexanedioate?
dimethyl 2,2-dimethylhexanedioate has a molecular weight of 202.25 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-dimethylhexanedioate is sourced from PubChem (CID 28400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).