ethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate

C17H32O5 — CID 87621476

IUPACethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate
SMILESC/C(=C\CCCCCCO)C(=O)OCC1CO1.CCOCC
InChIInChI=1S/C13H22O4.C4H10O/c1-11(7-5-3-2-4-6-8-14)13(15)17-10-12-9-16-12;1-3-5-4-2/h7,12,14H,2-6,8-10H2,1H3;3-4H2,1-2H3/b11-7+;
InChIKeyDJMFKLTVQVQXAQ-RVDQCCQOSA-N
MW316.44 g/mol
LogP2.86
Rot. Bonds11

About ethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate

ethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate (PubChem CID 87621476) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is ethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate.

Molecular Properties

Compound Nameethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate
PubChem CID87621476
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Nameethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate
SMILESC/C(=C\CCCCCCO)C(=O)OCC1CO1.CCOCC
InChIInChI=1S/C13H22O4.C4H10O/c1-11(7-5-3-2-4-6-8-14)13(15)17-10-12-9-16-12;1-3-5-4-2/h7,12,14H,2-6,8-10H2,1H3;3-4H2,1-2H3/b11-7+;
InChIKeyDJMFKLTVQVQXAQ-RVDQCCQOSA-N
XLogP2.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

oxiran-2-ylmethyl 2-methylpent-2-enoate
CID 57029570
ethyl 7-hydroxy-2-methylhept-2-enoate
CID 71403873
ethoxyethane;oxiran-2-ylmethyl 6-hydroxy-2-methylidenehexanoate
CID 87226077
oxiran-2-ylmethyl 3-ethoxy-2-methylprop-2-enoate
CID 175102529
6-(7-hydroxy-2-methylhept-2-enoyl)oxy-2-methylhex-2-enoic acid
CID 57086518
oxetan-3-ylmethyl (E)-2-methylhept-2-enoate
CID 22186337
(E)-3-methyl-4-(oxiran-2-ylmethoxy)-4-oxobut-2-enoic acid
CID 22806703
1-O-(3-hydroxypropyl) 2-O-(oxiran-2-ylmethyl) oxalate
CID 129215406
oxiran-2-ylmethyl (E)-2,4-dimethylpent-2-enoate
CID 166173884
(E)-2-methyl-12-(oxiran-2-yl)dodec-2-enoic acid
CID 87113705
(3-methyloxiran-2-yl)methyl 2-methyl-5-(oxiran-2-yl)pent-2-enoate
CID 91086241
6-hydroxy-2-methyl-1-(oxiran-2-yl)hex-2-en-1-one
CID 139796696

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate?
The IUPAC name of ethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate (CID 87621476) is ethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate.
What is the SMILES notation for ethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate?
The canonical SMILES for ethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate is C/C(=C\CCCCCCO)C(=O)OCC1CO1.CCOCC.
What is the InChIKey of ethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate?
The InChIKey is DJMFKLTVQVQXAQ-RVDQCCQOSA-N. The full InChI is InChI=1S/C13H22O4.C4H10O/c1-11(7-5-3-2-4-6-8-14)13(15)17-10-12-9-16-12;1-3-5-4-2/h7,12,14H,2-6,8-10H2,1H3;3-4H2,1-2H3/b11-7+;.
What are the key properties of ethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate?
ethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate has a molecular weight of 316.44 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;oxiran-2-ylmethyl (E)-9-hydroxy-2-methylnon-2-enoate is sourced from PubChem (CID 87621476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).