5-(2-methylprop-2-enoyloxy)octan-3-yl 2-methylprop-2-enoate;octane-3,5-diol;oxiran-2-ylmethanol;oxiran-2-ylmethyl 2-methylprop-2-enoate

C34H60O11 — CID 159460438

IUPAC5-(2-methylprop-2-enoyloxy)octan-3-yl 2-methylprop-2-enoate;octane-3,5-diol;oxiran-2-ylmethanol;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)CC(CCC)OC(=O)C(=C)C.C=C(C)C(=O)OCC1CO1.CCCC(O)CC(O)CC.OCC1CO1
InChIInChI=1S/C16H26O4.C8H18O2.C7H10O3.C3H6O2/c1-7-9-14(20-16(18)12(5)6)10-13(8-2)19-15(17)11(3)4;1-3-5-8(10)6-7(9)4-2;1-5(2)7(8)10-4-6-3-9-6;4-1-3-2-5-3/h13-14H,3,5,7-10H2,1-2,4,6H3;7-10H,3-6H2,1-2H3;6H,1,3-4H2,2H3;3-4H,1-2H2
InChIKeyLUNGJPHDIXMVIO-UHFFFAOYSA-N
MW644.84 g/mol
LogP4.75
Rot. Bonds18

About 5-(2-methylprop-2-enoyloxy)octan-3-yl 2-methylprop-2-enoate;octane-3,5-diol;oxiran-2-ylmethanol;oxiran-2-ylmethyl 2-methylprop-2-enoate

5-(2-methylprop-2-enoyloxy)octan-3-yl 2-methylprop-2-enoate;octane-3,5-diol;oxiran-2-ylmethanol;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 159460438) has the molecular formula C34H60O11 and a molecular weight of 644.84 g/mol. Its IUPAC name is 5-(2-methylprop-2-enoyloxy)octan-3-yl 2-methylprop-2-enoate;octane-3,5-diol;oxiran-2-ylmethanol;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-(2-methylprop-2-enoyloxy)octan-3-yl 2-methylprop-2-enoate;octane-3,5-diol;oxiran-2-ylmethanol;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID159460438
Molecular FormulaC34H60O11
Molecular Weight644.84 g/mol
Exact Mass644.41
IUPAC Name5-(2-methylprop-2-enoyloxy)octan-3-yl 2-methylprop-2-enoate;octane-3,5-diol;oxiran-2-ylmethanol;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)CC(CCC)OC(=O)C(=C)C.C=C(C)C(=O)OCC1CO1.CCCC(O)CC(O)CC.OCC1CO1
InChIInChI=1S/C16H26O4.C8H18O2.C7H10O3.C3H6O2/c1-7-9-14(20-16(18)12(5)6)10-13(8-2)19-15(17)11(3)4;1-3-5-8(10)6-7(9)4-2;1-5(2)7(8)10-4-6-3-9-6;4-1-3-2-5-3/h13-14H,3,5,7-10H2,1-2,4,6H3;7-10H,3-6H2,1-2H3;6H,1,3-4H2,2H3;3-4H,1-2H2
InChIKeyLUNGJPHDIXMVIO-UHFFFAOYSA-N
XLogP4.75
TPSA164.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.84
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
octane-3,5-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174782636
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 174820350
1-hydroxypropyl 2-methylprop-2-enoate;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174689374
2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethanol
CID 131732609
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 86750009
2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
CID 174885519
2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enoyloxy)octan-3-yl 2-methylprop-2-enoate;octane-3,5-diol;oxiran-2-ylmethanol;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 5-(2-methylprop-2-enoyloxy)octan-3-yl 2-methylprop-2-enoate;octane-3,5-diol;oxiran-2-ylmethanol;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 159460438) is 5-(2-methylprop-2-enoyloxy)octan-3-yl 2-methylprop-2-enoate;octane-3,5-diol;oxiran-2-ylmethanol;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 5-(2-methylprop-2-enoyloxy)octan-3-yl 2-methylprop-2-enoate;octane-3,5-diol;oxiran-2-ylmethanol;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 5-(2-methylprop-2-enoyloxy)octan-3-yl 2-methylprop-2-enoate;octane-3,5-diol;oxiran-2-ylmethanol;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)CC(CCC)OC(=O)C(=C)C.C=C(C)C(=O)OCC1CO1.CCCC(O)CC(O)CC.OCC1CO1.
What is the InChIKey of 5-(2-methylprop-2-enoyloxy)octan-3-yl 2-methylprop-2-enoate;octane-3,5-diol;oxiran-2-ylmethanol;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is LUNGJPHDIXMVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4.C8H18O2.C7H10O3.C3H6O2/c1-7-9-14(20-16(18)12(5)6)10-13(8-2)19-15(17)11(3)4;1-3-5-8(10)6-7(9)4-2;1-5(2)7(8)10-4-6-3-9-6;4-1-3-2-5-3/h13-14H,3,5,7-10H2,1-2,4,6H3;7-10H,3-6H2,1-2H3;6H,1,3-4H2,2H3;3-4H,1-2H2.
What are the key properties of 5-(2-methylprop-2-enoyloxy)octan-3-yl 2-methylprop-2-enoate;octane-3,5-diol;oxiran-2-ylmethanol;oxiran-2-ylmethyl 2-methylprop-2-enoate?
5-(2-methylprop-2-enoyloxy)octan-3-yl 2-methylprop-2-enoate;octane-3,5-diol;oxiran-2-ylmethanol;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 644.84 g/mol, XLogP of 4.75, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enoyloxy)octan-3-yl 2-methylprop-2-enoate;octane-3,5-diol;oxiran-2-ylmethanol;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 159460438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).