3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid

C10H16O5 — CID 535182

IUPAC3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid
SMILESC=CCC(C)(C(=O)OCC)C(O)C(=O)O
InChIInChI=1S/C10H16O5/c1-4-6-10(3,7(11)8(12)13)9(14)15-5-2/h4,7,11H,1,5-6H2,2-3H3,(H,12,13)
InChIKeyIQPGJBYLJSCWQE-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.58
Rot. Bonds6

About 3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid

3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid (PubChem CID 535182) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid
PubChem CID535182
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid
SMILESC=CCC(C)(C(=O)OCC)C(O)C(=O)O
InChIInChI=1S/C10H16O5/c1-4-6-10(3,7(11)8(12)13)9(14)15-5-2/h4,7,11H,1,5-6H2,2-3H3,(H,12,13)
InChIKeyIQPGJBYLJSCWQE-UHFFFAOYSA-N
XLogP0.58
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
(2S,3S)-3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid
CID 177842905
2-Ethyl-3-hydroxy-2-methyl-succinic acid, 1-ethyl ester
CID 533753
Dimethyl 2-allyl-3-hydroxy-2-methylsuccinate
CID 566421
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

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid?
The IUPAC name of 3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid (CID 535182) is 3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid?
The canonical SMILES for 3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid is C=CCC(C)(C(=O)OCC)C(O)C(=O)O.
What is the InChIKey of 3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid?
The InChIKey is IQPGJBYLJSCWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-6-10(3,7(11)8(12)13)9(14)15-5-2/h4,7,11H,1,5-6H2,2-3H3,(H,12,13).
What are the key properties of 3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid?
3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid has a molecular weight of 216.23 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-2-hydroxy-3-methylhex-5-enoic acid is sourced from PubChem (CID 535182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).