ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate

C10H20O3 — CID 171797944

IUPACethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)CO.CC
InChIInChI=1S/C8H14O3.C2H6/c1-6(2)8(10)11-5-7(3)4-9;1-2/h7,9H,1,4-5H2,2-3H3;1-2H3
InChIKeyPJFXPTDURUDNIF-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.76
Rot. Bonds4

About ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate

ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate (PubChem CID 171797944) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
PubChem CID171797944
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Nameethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)CO.CC
InChIInChI=1S/C8H14O3.C2H6/c1-6(2)8(10)11-5-7(3)4-9;1-2/h7,9H,1,4-5H2,2-3H3;1-2H3
InChIKeyPJFXPTDURUDNIF-UHFFFAOYSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-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

(6-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 139797896
[2,5-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl] 2-methylprop-2-enoate
CID 139804222
[2-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 19428958
[2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 175542458
2,4-dimethylpentane-1,5-diol;2-[2-(2-methylprop-2-enoyloxy)propoxy]propyl 2-methylprop-2-enoate
CID 87523878
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
2,3-dihydroxybutyl 2-methylprop-2-enoate
CID 22149440
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate
CID 87278867
[3-hydroxy-2-(methylamino)propyl] 2-methylprop-2-enoate
CID 147479028
(3-hydroxy-2-nitrosopropyl) 2-methylprop-2-enoate
CID 89000252

Frequently Asked Questions

What is the IUPAC name of ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate?
The IUPAC name of ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate (CID 171797944) is ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate.
What is the SMILES notation for ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate?
The canonical SMILES for ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)CO.CC.
What is the InChIKey of ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate?
The InChIKey is PJFXPTDURUDNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3.C2H6/c1-6(2)8(10)11-5-7(3)4-9;1-2/h7,9H,1,4-5H2,2-3H3;1-2H3.
What are the key properties of ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate?
ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate has a molecular weight of 188.27 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate is sourced from PubChem (CID 171797944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).