2,3-dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate

C35H60O15 — CID 165099765

IUPAC2,3-dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate
SMILESC=C(C)C(=O)OCC(O)CO.C=C(C)C(=O)OCCOC(=O)CCCCCO.C=C(C)C(=O)OCCOCCC(C)O.C=CC(=O)CCCO
InChIInChI=1S/C12H20O5.C10H18O4.C7H12O4.C6H10O2/c1-10(2)12(15)17-9-8-16-11(14)6-4-3-5-7-13;1-8(2)10(12)14-7-6-13-5-4-9(3)11;1-5(2)7(10)11-4-6(9)3-8;1-2-6(8)4-3-5-7/h13H,1,3-9H2,2H3;9,11H,1,4-7H2,2-3H3;6,8-9H,1,3-4H2,2H3;2,7H,1,3-5H2
InChIKeyYCXDMJHEJSXBJZ-UHFFFAOYSA-N
MW720.85 g/mol
LogP2.07
Rot. Bonds24

About 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate

2,3-dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate (PubChem CID 165099765) has the molecular formula C35H60O15 and a molecular weight of 720.85 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate
PubChem CID165099765
Molecular FormulaC35H60O15
Molecular Weight720.85 g/mol
Exact Mass720.39
IUPAC Name2,3-dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate
SMILESC=C(C)C(=O)OCC(O)CO.C=C(C)C(=O)OCCOC(=O)CCCCCO.C=C(C)C(=O)OCCOCCC(C)O.C=CC(=O)CCCO
InChIInChI=1S/C12H20O5.C10H18O4.C7H12O4.C6H10O2/c1-10(2)12(15)17-9-8-16-11(14)6-4-3-5-7-13;1-8(2)10(12)14-7-6-13-5-4-9(3)11;1-5(2)7(10)11-4-6(9)3-8;1-2-6(8)4-3-5-7/h13H,1,3-9H2,2H3;9,11H,1,4-7H2,2-3H3;6,8-9H,1,3-4H2,2H3;2,7H,1,3-5H2
InChIKeyYCXDMJHEJSXBJZ-UHFFFAOYSA-N
XLogP2.07
TPSA232.65 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.85
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate?
The IUPAC name of 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate (CID 165099765) is 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate is C=C(C)C(=O)OCC(O)CO.C=C(C)C(=O)OCCOC(=O)CCCCCO.C=C(C)C(=O)OCCOCCC(C)O.C=CC(=O)CCCO.
What is the InChIKey of 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate?
The InChIKey is YCXDMJHEJSXBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5.C10H18O4.C7H12O4.C6H10O2/c1-10(2)12(15)17-9-8-16-11(14)6-4-3-5-7-13;1-8(2)10(12)14-7-6-13-5-4-9(3)11;1-5(2)7(10)11-4-6(9)3-8;1-2-6(8)4-3-5-7/h13H,1,3-9H2,2H3;9,11H,1,4-7H2,2-3H3;6,8-9H,1,3-4H2,2H3;2,7H,1,3-5H2.
What are the key properties of 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate?
2,3-dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate has a molecular weight of 720.85 g/mol, XLogP of 2.07, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-methylprop-2-enoate;2-(3-hydroxybutoxy)ethyl 2-methylprop-2-enoate;6-hydroxyhex-1-en-3-one;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate is sourced from PubChem (CID 165099765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).