dimethyl (2S,4S)-2,4-dimethyloctanedioate

C12H22O4 — CID 22213941

IUPACdimethyl (2S,4S)-2,4-dimethyloctanedioate
SMILESCOC(=O)CCC[C@H](C)C[C@H](C)C(=O)OC
InChIInChI=1S/C12H22O4/c1-9(6-5-7-11(13)15-3)8-10(2)12(14)16-4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyARDWIKBFRMKLRR-UWVGGRQHSA-N
MW230.30 g/mol
LogP2.16
Rot. Bonds7

About dimethyl (2S,4S)-2,4-dimethyloctanedioate

dimethyl (2S,4S)-2,4-dimethyloctanedioate (PubChem CID 22213941) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is dimethyl (2S,4S)-2,4-dimethyloctanedioate.

Molecular Properties

Compound Namedimethyl (2S,4S)-2,4-dimethyloctanedioate
PubChem CID22213941
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namedimethyl (2S,4S)-2,4-dimethyloctanedioate
SMILESCOC(=O)CCC[C@H](C)C[C@H](C)C(=O)OC
InChIInChI=1S/C12H22O4/c1-9(6-5-7-11(13)15-3)8-10(2)12(14)16-4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyARDWIKBFRMKLRR-UWVGGRQHSA-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 (2S,4S)-2,4-dimethyloctanedioate?
The IUPAC name of dimethyl (2S,4S)-2,4-dimethyloctanedioate (CID 22213941) is dimethyl (2S,4S)-2,4-dimethyloctanedioate.
What is the SMILES notation for dimethyl (2S,4S)-2,4-dimethyloctanedioate?
The canonical SMILES for dimethyl (2S,4S)-2,4-dimethyloctanedioate is COC(=O)CCC[C@H](C)C[C@H](C)C(=O)OC.
What is the InChIKey of dimethyl (2S,4S)-2,4-dimethyloctanedioate?
The InChIKey is ARDWIKBFRMKLRR-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(6-5-7-11(13)15-3)8-10(2)12(14)16-4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of dimethyl (2S,4S)-2,4-dimethyloctanedioate?
dimethyl (2S,4S)-2,4-dimethyloctanedioate 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 (2S,4S)-2,4-dimethyloctanedioate is sourced from PubChem (CID 22213941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).