dimethyl (E)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate

C15H26O5 — CID 11822250

IUPACdimethyl (E)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate
SMILESCCCCC(C(=O)OC)C(C)(C)/C=C(/OC)C(=O)OC
InChIInChI=1S/C15H26O5/c1-7-8-9-11(13(16)19-5)15(2,3)10-12(18-4)14(17)20-6/h10-11H,7-9H2,1-6H3/b12-10+
InChIKeyFZITYXXJADQBMO-ZRDIBKRKSA-N
MW286.37 g/mol
LogP2.70
Rot. Bonds8

About dimethyl (E)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate

dimethyl (E)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate (PubChem CID 11822250) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is dimethyl (E)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate
PubChem CID11822250
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Namedimethyl (E)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate
SMILESCCCCC(C(=O)OC)C(C)(C)/C=C(/OC)C(=O)OC
InChIInChI=1S/C15H26O5/c1-7-8-9-11(13(16)19-5)15(2,3)10-12(18-4)14(17)20-6/h10-11H,7-9H2,1-6H3/b12-10+
InChIKeyFZITYXXJADQBMO-ZRDIBKRKSA-N
XLogP2.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate?
The IUPAC name of dimethyl (E)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate (CID 11822250) is dimethyl (E)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate.
What is the SMILES notation for dimethyl (E)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate?
The canonical SMILES for dimethyl (E)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate is CCCCC(C(=O)OC)C(C)(C)/C=C(/OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate?
The InChIKey is FZITYXXJADQBMO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H26O5/c1-7-8-9-11(13(16)19-5)15(2,3)10-12(18-4)14(17)20-6/h10-11H,7-9H2,1-6H3/b12-10+.
What are the key properties of dimethyl (E)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate?
dimethyl (E)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate has a molecular weight of 286.37 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-5-butyl-2-methoxy-4,4-dimethylhex-2-enedioate is sourced from PubChem (CID 11822250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).