2,3-dihydroxypropanoyl 2-ethylhex-2-enoate

C11H18O5 — CID 141004059

IUPAC2,3-dihydroxypropanoyl 2-ethylhex-2-enoate
SMILESCCCC=C(CC)C(=O)OC(=O)C(O)CO
InChIInChI=1S/C11H18O5/c1-3-5-6-8(4-2)10(14)16-11(15)9(13)7-12/h6,9,12-13H,3-5,7H2,1-2H3
InChIKeyJKOKPVIYNFFIKN-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.55
Rot. Bonds6

About 2,3-dihydroxypropanoyl 2-ethylhex-2-enoate

2,3-dihydroxypropanoyl 2-ethylhex-2-enoate (PubChem CID 141004059) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl 2-ethylhex-2-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl 2-ethylhex-2-enoate
PubChem CID141004059
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name2,3-dihydroxypropanoyl 2-ethylhex-2-enoate
SMILESCCCC=C(CC)C(=O)OC(=O)C(O)CO
InChIInChI=1S/C11H18O5/c1-3-5-6-8(4-2)10(14)16-11(15)9(13)7-12/h6,9,12-13H,3-5,7H2,1-2H3
InChIKeyJKOKPVIYNFFIKN-UHFFFAOYSA-N
XLogP0.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.55
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'}

Analyze 2,3-dihydroxypropanoyl 2-ethylhex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Npc61718
CID 10783458
[(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate
CID 162648113
Macrosphelide E
CID 9974635
CID 10449039
CID 10449039
pentenomycin II
CID 198259
Macrosphelide B
CID 9798010
Macrosphelide A
CID 139588335
7-oxo-phomopsolide E
CID 11380976
(4R,7E,10S,13E,15R,16S)-15-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 10336485
2-Furanacetic acid, 2,5-dihydro-4-methyl-5-oxo-
CID 6454820
Macrosphelide D
CID 58599709
(+)-macrosphelide B
CID 10830984

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl 2-ethylhex-2-enoate?
The IUPAC name of 2,3-dihydroxypropanoyl 2-ethylhex-2-enoate (CID 141004059) is 2,3-dihydroxypropanoyl 2-ethylhex-2-enoate.
What is the SMILES notation for 2,3-dihydroxypropanoyl 2-ethylhex-2-enoate?
The canonical SMILES for 2,3-dihydroxypropanoyl 2-ethylhex-2-enoate is CCCC=C(CC)C(=O)OC(=O)C(O)CO.
What is the InChIKey of 2,3-dihydroxypropanoyl 2-ethylhex-2-enoate?
The InChIKey is JKOKPVIYNFFIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-5-6-8(4-2)10(14)16-11(15)9(13)7-12/h6,9,12-13H,3-5,7H2,1-2H3.
What are the key properties of 2,3-dihydroxypropanoyl 2-ethylhex-2-enoate?
2,3-dihydroxypropanoyl 2-ethylhex-2-enoate has a molecular weight of 230.26 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl 2-ethylhex-2-enoate is sourced from PubChem (CID 141004059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).