dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate

C9H14O5 — CID 11715383

IUPACdimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
SMILESC=CC[C@@H](C(=O)OC)[C@H](O)C(=O)OC
InChIInChI=1S/C9H14O5/c1-4-5-6(8(11)13-2)7(10)9(12)14-3/h4,6-7,10H,1,5H2,2-3H3/t6-,7+/m1/s1
InChIKeyRETPCTOLJHDCTG-RQJHMYQMSA-N
MW202.21 g/mol
LogP-0.11
Rot. Bonds5

About dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate

dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate (PubChem CID 11715383) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate.

Molecular Properties

Compound Namedimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
PubChem CID11715383
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Namedimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate
SMILESC=CC[C@@H](C(=O)OC)[C@H](O)C(=O)OC
InChIInChI=1S/C9H14O5/c1-4-5-6(8(11)13-2)7(10)9(12)14-3/h4,6-7,10H,1,5H2,2-3H3/t6-,7+/m1/s1
InChIKeyRETPCTOLJHDCTG-RQJHMYQMSA-N
XLogP-0.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.11
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

(2S,3R)-2-ethenyl-3-hydroxybutanedioic acid
CID 10654516
(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
(4S)-4-[(1R)-1-carboxy-but-3-enyl]-2,2-dimethyl-1,3-dioxolan-5-one
CID 59875758
(2S,3R)-2-hydroxy-3-prop-2-enylbutanedioic acid
CID 59875812
2-Allyl-3-hydroxy-2-methylsuccinic acid, 1-ethyl ester
CID 535182
methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]pent-4-enoate
CID 101412857
(2S,3S)-3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid
CID 177842905
Dimethyl 2-allyl-3-hydroxy-2-methylsuccinate
CID 566421
diethyl (2S,3R)-2-hydroxy-3-[(E)-tetradec-2-enyl]butanedioate
CID 57332857

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate?
The IUPAC name of dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate (CID 11715383) is dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate.
What is the SMILES notation for dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate?
The canonical SMILES for dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate is C=CC[C@@H](C(=O)OC)[C@H](O)C(=O)OC.
What is the InChIKey of dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate?
The InChIKey is RETPCTOLJHDCTG-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-5-6(8(11)13-2)7(10)9(12)14-3/h4,6-7,10H,1,5H2,2-3H3/t6-,7+/m1/s1.
What are the key properties of dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate?
dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate has a molecular weight of 202.21 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-2-hydroxy-3-prop-2-enylbutanedioate is sourced from PubChem (CID 11715383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).