1-O-tert-butyl 5-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate

C19H32O4 — CID 139796543

IUPAC1-O-tert-butyl 5-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate
SMILESC=C(/C=C(\C)C(=O)OC(C)(C)C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C19H32O4/c1-8-10-11-16(9-2)13-22-17(20)14(3)12-15(4)18(21)23-19(5,6)7/h12,16H,3,8-11,13H2,1-2,4-7H3/b15-12+
InChIKeyVYDMLBMTLDHVBP-NTCAYCPXSA-N
MW324.46 g/mol
LogP4.59
Rot. Bonds9

About 1-O-tert-butyl 5-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate

1-O-tert-butyl 5-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate (PubChem CID 139796543) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate
PubChem CID139796543
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name1-O-tert-butyl 5-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate
SMILESC=C(/C=C(\C)C(=O)OC(C)(C)C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C19H32O4/c1-8-10-11-16(9-2)13-22-17(20)14(3)12-15(4)18(21)23-19(5,6)7/h12,16H,3,8-11,13H2,1-2,4-7H3/b15-12+
InChIKeyVYDMLBMTLDHVBP-NTCAYCPXSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate?
The IUPAC name of 1-O-tert-butyl 5-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate (CID 139796543) is 1-O-tert-butyl 5-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate is C=C(/C=C(\C)C(=O)OC(C)(C)C)C(=O)OCC(CC)CCCC.
What is the InChIKey of 1-O-tert-butyl 5-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate?
The InChIKey is VYDMLBMTLDHVBP-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H32O4/c1-8-10-11-16(9-2)13-22-17(20)14(3)12-15(4)18(21)23-19(5,6)7/h12,16H,3,8-11,13H2,1-2,4-7H3/b15-12+.
What are the key properties of 1-O-tert-butyl 5-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate?
1-O-tert-butyl 5-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate has a molecular weight of 324.46 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-(2-ethylhexyl) (E)-2-methyl-4-methylidenepent-2-enedioate is sourced from PubChem (CID 139796543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).