dimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate

C10H16O5 — CID 10420853

IUPACdimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate
SMILESC=CC[C@H](C(=O)OC)[C@@H](O)CC(=O)OC
InChIInChI=1S/C10H16O5/c1-4-5-7(10(13)15-3)8(11)6-9(12)14-2/h4,7-8,11H,1,5-6H2,2-3H3/t7-,8-/m0/s1
InChIKeyGQULIZOFIQJCMQ-YUMQZZPRSA-N
MW216.23 g/mol
LogP0.28
Rot. Bonds6

About dimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate

dimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate (PubChem CID 10420853) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is dimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate.

Molecular Properties

Compound Namedimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate
PubChem CID10420853
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namedimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate
SMILESC=CC[C@H](C(=O)OC)[C@@H](O)CC(=O)OC
InChIInChI=1S/C10H16O5/c1-4-5-7(10(13)15-3)8(11)6-9(12)14-2/h4,7-8,11H,1,5-6H2,2-3H3/t7-,8-/m0/s1
InChIKeyGQULIZOFIQJCMQ-YUMQZZPRSA-N
XLogP0.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

dimethyl (2R,3S)-2,3-dihydroxypentanedioate
CID 10943312
dimethyl (2S,3R)-2,3-dihydroxypentanedioate
CID 132966642
trimethyl 1-hydroxypropane-1,2,3-tricarboxylate
CID 523522
prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate
CID 11073867
methyl 2-aminopent-4-enoate
CID 10877146
ethane;methyl (2S)-2-aminopent-4-enoate
CID 143525314
methyl 3-(4-hydroxyphenyl)hex-5-enoate
CID 72533954
dimethyl (E)-2-prop-2-enylhex-3-enedioate
CID 22630167
methyl 2-methoxy-4-methyl-3-oxohept-6-enoate
CID 15642452
methyl 4-methyl-3-oxohept-6-enoate
CID 14289171
methyl (2S)-2-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]pent-4-enoate
CID 11323799
dimethyl (2R)-2-aminobutanedioate
CID 6994535

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate?
The IUPAC name of dimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate (CID 10420853) is dimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate.
What is the SMILES notation for dimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate?
The canonical SMILES for dimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate is C=CC[C@H](C(=O)OC)[C@@H](O)CC(=O)OC.
What is the InChIKey of dimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate?
The InChIKey is GQULIZOFIQJCMQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-5-7(10(13)15-3)8(11)6-9(12)14-2/h4,7-8,11H,1,5-6H2,2-3H3/t7-,8-/m0/s1.
What are the key properties of dimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate?
dimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate has a molecular weight of 216.23 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S)-3-hydroxy-2-prop-2-enylpentanedioate is sourced from PubChem (CID 10420853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).