dimethyl 3-hydroxy-2-methyl-2-prop-2-enylbutanedioate

C10H16O5 — CID 566421

IUPACdimethyl 3-hydroxy-2-methyl-2-prop-2-enylbutanedioate
SMILESC=CCC(C)(C(=O)OC)C(O)C(=O)OC
InChIInChI=1S/C10H16O5/c1-5-6-10(2,9(13)15-4)7(11)8(12)14-3/h5,7,11H,1,6H2,2-4H3
InChIKeySQXVFBQZPIAAQK-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.28
Rot. Bonds5

About dimethyl 3-hydroxy-2-methyl-2-prop-2-enylbutanedioate

dimethyl 3-hydroxy-2-methyl-2-prop-2-enylbutanedioate (PubChem CID 566421) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is dimethyl 3-hydroxy-2-methyl-2-prop-2-enylbutanedioate.

Molecular Properties

Compound Namedimethyl 3-hydroxy-2-methyl-2-prop-2-enylbutanedioate
PubChem CID566421
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namedimethyl 3-hydroxy-2-methyl-2-prop-2-enylbutanedioate
SMILESC=CCC(C)(C(=O)OC)C(O)C(=O)OC
InChIInChI=1S/C10H16O5/c1-5-6-10(2,9(13)15-4)7(11)8(12)14-3/h5,7,11H,1,6H2,2-4H3
InChIKeySQXVFBQZPIAAQK-UHFFFAOYSA-N
XLogP0.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-hydroxy-3-prop-2-enylbutanedioic acid
CID 44423276
diethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
CID 12567690
(2S)-3-Allyl-2-hydroxysuccinic acid diethyl ester
CID 132969546
(2s,3r)-3-Allyl-3-methylmalic acid-4-ethylester
CID 13739038
dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
CID 11715383
(2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid
CID 59875812
2-Allyl-3-hydroxy-2-methylsuccinic acid, 1-ethyl ester
CID 535182
(2S,3S)-3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid
CID 177842905
dimethyl (2R,3S)-2-hydroxy-3-prop-2-enylbutanedioate
CID 11816513
diethyl (2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylbutanedioate
CID 13739035
2-Hydroxy-3-prop-2-enylbutanedioic acid
CID 19911610
Dipropan-2-yl 2-hydroxy-3-prop-2-enylbutanedioate
CID 22950085

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-hydroxy-2-methyl-2-prop-2-enylbutanedioate?
The IUPAC name of dimethyl 3-hydroxy-2-methyl-2-prop-2-enylbutanedioate (CID 566421) is dimethyl 3-hydroxy-2-methyl-2-prop-2-enylbutanedioate.
What is the SMILES notation for dimethyl 3-hydroxy-2-methyl-2-prop-2-enylbutanedioate?
The canonical SMILES for dimethyl 3-hydroxy-2-methyl-2-prop-2-enylbutanedioate is C=CCC(C)(C(=O)OC)C(O)C(=O)OC.
What is the InChIKey of dimethyl 3-hydroxy-2-methyl-2-prop-2-enylbutanedioate?
The InChIKey is SQXVFBQZPIAAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-5-6-10(2,9(13)15-4)7(11)8(12)14-3/h5,7,11H,1,6H2,2-4H3.
What are the key properties of dimethyl 3-hydroxy-2-methyl-2-prop-2-enylbutanedioate?
dimethyl 3-hydroxy-2-methyl-2-prop-2-enylbutanedioate has a molecular weight of 216.23 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-hydroxy-2-methyl-2-prop-2-enylbutanedioate is sourced from PubChem (CID 566421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).