dimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate

C13H22O5 — CID 50915222

IUPACdimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate
SMILESC=C(C(=O)OC)[C@H](CCCC[C@@H](C)O)C(=O)OC
InChIInChI=1S/C13H22O5/c1-9(14)7-5-6-8-11(13(16)18-4)10(2)12(15)17-3/h9,11,14H,2,5-8H2,1,3-4H3/t9-,11+/m1/s1
InChIKeyMPRVRWZQWWHTAB-KOLCDFICSA-N
MW258.31 g/mol
LogP1.45
Rot. Bonds8

About dimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate

dimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate (PubChem CID 50915222) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is dimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate
PubChem CID50915222
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namedimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate
SMILESC=C(C(=O)OC)[C@H](CCCC[C@@H](C)O)C(=O)OC
InChIInChI=1S/C13H22O5/c1-9(14)7-5-6-8-11(13(16)18-4)10(2)12(15)17-3/h9,11,14H,2,5-8H2,1,3-4H3/t9-,11+/m1/s1
InChIKeyMPRVRWZQWWHTAB-KOLCDFICSA-N
XLogP1.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid
CID 177400028
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
methyl 5-hydroxy-2-methylidenehexanoate
CID 57168869
dimethyl (2R)-2-[(1R)-1-hydroxydecyl]-3-methylidenebutanedioate
CID 101100238
dimethyl 2-methylidene-3-(oxiran-2-ylmethyl)butanedioate
CID 88688907
dimethyl 2-dodecylpropanedioate
CID 158514957
methyl 3-methyl-2-methylidenebutanoate
CID 534902
methyl 14-hydroxypentadecanoate
CID 13111893
methyl 9-hydroxydecanoate
CID 530430
methyl (7R)-7-hydroxyoctanoate
CID 13111883
dimethyl 2-fluoro-3-methylidenebutanedioate
CID 90023364
3-hydroxybutyl 3-methyl-2-methylidenebutanoate
CID 88815777

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate?
The IUPAC name of dimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate (CID 50915222) is dimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate?
The canonical SMILES for dimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate is C=C(C(=O)OC)[C@H](CCCC[C@@H](C)O)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate?
The InChIKey is MPRVRWZQWWHTAB-KOLCDFICSA-N. The full InChI is InChI=1S/C13H22O5/c1-9(14)7-5-6-8-11(13(16)18-4)10(2)12(15)17-3/h9,11,14H,2,5-8H2,1,3-4H3/t9-,11+/m1/s1.
What are the key properties of dimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate?
dimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(5R)-5-hydroxyhexyl]-3-methylidenebutanedioate is sourced from PubChem (CID 50915222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).