dimethyl 2-hexan-2-ylbutanedioate

C12H22O4 — CID 6430902

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

About dimethyl 2-hexan-2-ylbutanedioate

dimethyl 2-hexan-2-ylbutanedioate (PubChem CID 6430902) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dimethyl 2-hexan-2-ylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-hexan-2-ylbutanedioate
PubChem CID6430902
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedimethyl 2-hexan-2-ylbutanedioate
SMILESCCCCC(C)C(CC(=O)OC)C(=O)OC
InChIInChI=1S/C12H22O4/c1-5-6-7-9(2)10(12(14)16-4)8-11(13)15-3/h9-10H,5-8H2,1-4H3
InChIKeyNYGNRXFWKLHQRU-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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Related Compounds

dimethyl 2-(4-cyanobutan-2-yl)butanedioate
CID 122220914
dipropyl 2-heptan-2-ylbutanedioate
CID 174544236
methyl 2-amino-3-methylheptanoate;hydrochloride
CID 175195300
ethyl (2R,3S)-2,3-dimethylheptanoate
CID 12933610
trimethyl 1-hydroxypropane-1,2,3-tricarboxylate
CID 523522
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
dimethyl 2-(1-nitrosoethyl)butanedioate
CID 145121198
methyl (3S)-3-aminotetradecanoate
CID 162514819
methyl 2-amino-3-methyloctanoate
CID 143581439
methyl 3-methylnonadecanoate
CID 71374081
methyl 2-propan-2-yltetradecanoate
CID 118450856
3-ethoxycarbonyl-4-methyloctadecanoic acid
CID 174727043

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-hexan-2-ylbutanedioate?
The IUPAC name of dimethyl 2-hexan-2-ylbutanedioate (CID 6430902) is dimethyl 2-hexan-2-ylbutanedioate.
What is the SMILES notation for dimethyl 2-hexan-2-ylbutanedioate?
The canonical SMILES for dimethyl 2-hexan-2-ylbutanedioate is CCCCC(C)C(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-hexan-2-ylbutanedioate?
The InChIKey is NYGNRXFWKLHQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-6-7-9(2)10(12(14)16-4)8-11(13)15-3/h9-10H,5-8H2,1-4H3.
What are the key properties of dimethyl 2-hexan-2-ylbutanedioate?
dimethyl 2-hexan-2-ylbutanedioate 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-hexan-2-ylbutanedioate is sourced from PubChem (CID 6430902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).