dimethyl 5-ethyl-3,3-dimethylheptanedioate

C13H24O4 — CID 123685679

IUPACdimethyl 5-ethyl-3,3-dimethylheptanedioate
SMILESCCC(CC(=O)OC)CC(C)(C)CC(=O)OC
InChIInChI=1S/C13H24O4/c1-6-10(7-11(14)16-4)8-13(2,3)9-12(15)17-5/h10H,6-9H2,1-5H3
InChIKeySMPUUIOEEDBTGL-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.56
Rot. Bonds7

About dimethyl 5-ethyl-3,3-dimethylheptanedioate

dimethyl 5-ethyl-3,3-dimethylheptanedioate (PubChem CID 123685679) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is dimethyl 5-ethyl-3,3-dimethylheptanedioate.

Molecular Properties

Compound Namedimethyl 5-ethyl-3,3-dimethylheptanedioate
PubChem CID123685679
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namedimethyl 5-ethyl-3,3-dimethylheptanedioate
SMILESCCC(CC(=O)OC)CC(C)(C)CC(=O)OC
InChIInChI=1S/C13H24O4/c1-6-10(7-11(14)16-4)8-13(2,3)9-12(15)17-5/h10H,6-9H2,1-5H3
InChIKeySMPUUIOEEDBTGL-UHFFFAOYSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,3-dimethylpentanoate
CID 3757207
methyl 3-(aminomethyl)pentanoate
CID 66099134
(3,5-diethyl-5-methylheptanoyl) 3,5-diethyl-5-methylheptaneperoxoate
CID 88735884
methyl 3,3,7-trimethyl-5-oxooctanoate
CID 96611955
methyl 3-ethyldecanoate
CID 154021576
methyl 5,5-dimethyl-3-(2-methylbutan-2-yl)heptanoate
CID 88529536
methyl 4-amino-3-ethyl-4-methylpentanoate
CID 66099233
dimethyl 3-(methoxymethyl)pentanedioate
CID 141473714
methyl 4-methoxy-3-(methoxymethyl)butanoate
CID 170299340
dimethyl 3-(ethoxymethyl)pentanedioate
CID 141473703
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
methyl (3R)-3-amino-4-ethylhexanoate
CID 104941142

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-ethyl-3,3-dimethylheptanedioate?
The IUPAC name of dimethyl 5-ethyl-3,3-dimethylheptanedioate (CID 123685679) is dimethyl 5-ethyl-3,3-dimethylheptanedioate.
What is the SMILES notation for dimethyl 5-ethyl-3,3-dimethylheptanedioate?
The canonical SMILES for dimethyl 5-ethyl-3,3-dimethylheptanedioate is CCC(CC(=O)OC)CC(C)(C)CC(=O)OC.
What is the InChIKey of dimethyl 5-ethyl-3,3-dimethylheptanedioate?
The InChIKey is SMPUUIOEEDBTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-10(7-11(14)16-4)8-13(2,3)9-12(15)17-5/h10H,6-9H2,1-5H3.
What are the key properties of dimethyl 5-ethyl-3,3-dimethylheptanedioate?
dimethyl 5-ethyl-3,3-dimethylheptanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-ethyl-3,3-dimethylheptanedioate is sourced from PubChem (CID 123685679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).