2,3-dihydroxypropanoyl 2-methylhex-2-enoate

C10H16O5 — CID 141429719

IUPAC2,3-dihydroxypropanoyl 2-methylhex-2-enoate
SMILESCCCC=C(C)C(=O)OC(=O)C(O)CO
InChIInChI=1S/C10H16O5/c1-3-4-5-7(2)9(13)15-10(14)8(12)6-11/h5,8,11-12H,3-4,6H2,1-2H3
InChIKeyYMOCTDXXQRGFCK-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.16
Rot. Bonds5

About 2,3-dihydroxypropanoyl 2-methylhex-2-enoate

2,3-dihydroxypropanoyl 2-methylhex-2-enoate (PubChem CID 141429719) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl 2-methylhex-2-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl 2-methylhex-2-enoate
PubChem CID141429719
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name2,3-dihydroxypropanoyl 2-methylhex-2-enoate
SMILESCCCC=C(C)C(=O)OC(=O)C(O)CO
InChIInChI=1S/C10H16O5/c1-3-4-5-7(2)9(13)15-10(14)8(12)6-11/h5,8,11-12H,3-4,6H2,1-2H3
InChIKeyYMOCTDXXQRGFCK-UHFFFAOYSA-N
XLogP0.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanedioic acid
CID 22404047
Phomopsolide B
CID 6442165
Phomopsolide A
CID 6442340
[(2S,3S)-2-[(E,3R,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 38360362
NCGC00384506-01_C15H20O6_(2S,3S)-2-[(1E,3S,4R)-3,4-Dihydroxy-1-penten-1-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E)-2-methyl-2-butenoate
CID 51136346
7-oxo-phomopsolide E
CID 11380976
CID 44559465
CID 44559465
[4,5-dihydroxy-1-(5-oxo-2H-furan-2-yl)hex-2-enyl] 2-methylbut-2-enoate
CID 74191724
[(2R)-2,3-dihydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
CID 100972440
[(2S)-2-acetyloxy-3-hydroxypropyl] (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
CID 100972442
Phomopsolidone A
CID 101876422
[(2S,3S)-2-[(Z,4R)-4-hydroxy-3-oxopent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 134158430

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl 2-methylhex-2-enoate?
The IUPAC name of 2,3-dihydroxypropanoyl 2-methylhex-2-enoate (CID 141429719) is 2,3-dihydroxypropanoyl 2-methylhex-2-enoate.
What is the SMILES notation for 2,3-dihydroxypropanoyl 2-methylhex-2-enoate?
The canonical SMILES for 2,3-dihydroxypropanoyl 2-methylhex-2-enoate is CCCC=C(C)C(=O)OC(=O)C(O)CO.
What is the InChIKey of 2,3-dihydroxypropanoyl 2-methylhex-2-enoate?
The InChIKey is YMOCTDXXQRGFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-3-4-5-7(2)9(13)15-10(14)8(12)6-11/h5,8,11-12H,3-4,6H2,1-2H3.
What are the key properties of 2,3-dihydroxypropanoyl 2-methylhex-2-enoate?
2,3-dihydroxypropanoyl 2-methylhex-2-enoate has a molecular weight of 216.23 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl 2-methylhex-2-enoate is sourced from PubChem (CID 141429719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).