1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate

C18H30O4 — CID 134973567

IUPAC1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate
SMILESCCCCOC(=O)/C=C/C(C(C)=C(C)C)C(C)C(=O)OCC
InChIInChI=1S/C18H30O4/c1-7-9-12-22-17(19)11-10-16(14(5)13(3)4)15(6)18(20)21-8-2/h10-11,15-16H,7-9,12H2,1-6H3/b11-10+
InChIKeyORCBDTNOWPYTML-ZHACJKMWSA-N
MW310.43 g/mol
LogP4.06
Rot. Bonds9

About 1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate

1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate (PubChem CID 134973567) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate
PubChem CID134973567
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate
SMILESCCCCOC(=O)/C=C/C(C(C)=C(C)C)C(C)C(=O)OCC
InChIInChI=1S/C18H30O4/c1-7-9-12-22-17(19)11-10-16(14(5)13(3)4)15(6)18(20)21-8-2/h10-11,15-16H,7-9,12H2,1-6H3/b11-10+
InChIKeyORCBDTNOWPYTML-ZHACJKMWSA-N
XLogP4.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate?
The IUPAC name of 1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate (CID 134973567) is 1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate.
What is the SMILES notation for 1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate?
The canonical SMILES for 1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate is CCCCOC(=O)/C=C/C(C(C)=C(C)C)C(C)C(=O)OCC.
What is the InChIKey of 1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate?
The InChIKey is ORCBDTNOWPYTML-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H30O4/c1-7-9-12-22-17(19)11-10-16(14(5)13(3)4)15(6)18(20)21-8-2/h10-11,15-16H,7-9,12H2,1-6H3/b11-10+.
What are the key properties of 1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate?
1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate has a molecular weight of 310.43 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 6-O-ethyl (E)-5-methyl-4-(3-methylbut-2-en-2-yl)hex-2-enedioate is sourced from PubChem (CID 134973567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).