1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate

C34H52O12 — CID 140723109

IUPAC1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate
SMILESCCCCOC(=O)/C=C(/OC(=O)/C=C/C(=O)O/C(C(=O)OC(CCC)C(C)C)=C(/C(=O)OCCCC)C(C)C)C(=O)OCCCC
InChIInChI=1S/C34H52O12/c1-9-13-19-41-29(37)22-26(32(38)42-20-14-10-2)44-27(35)17-18-28(36)46-31(34(40)45-25(16-12-4)23(5)6)30(24(7)8)33(39)43-21-15-11-3/h17-18,22-25H,9-16,19-21H2,1-8H3/b18-17+,26-22+,31-30+
InChIKeyHOQDCNLXQKTTFU-SBSWTQARSA-N
MW652.78 g/mol
LogP5.82
Rot. Bonds22

About 1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate

1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate (PubChem CID 140723109) has the molecular formula C34H52O12 and a molecular weight of 652.78 g/mol. Its IUPAC name is 1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate
PubChem CID140723109
Molecular FormulaC34H52O12
Molecular Weight652.78 g/mol
Exact Mass652.35
IUPAC Name1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate
SMILESCCCCOC(=O)/C=C(/OC(=O)/C=C/C(=O)O/C(C(=O)OC(CCC)C(C)C)=C(/C(=O)OCCCC)C(C)C)C(=O)OCCCC
InChIInChI=1S/C34H52O12/c1-9-13-19-41-29(37)22-26(32(38)42-20-14-10-2)44-27(35)17-18-28(36)46-31(34(40)45-25(16-12-4)23(5)6)30(24(7)8)33(39)43-21-15-11-3/h17-18,22-25H,9-16,19-21H2,1-8H3/b18-17+,26-22+,31-30+
InChIKeyHOQDCNLXQKTTFU-SBSWTQARSA-N
XLogP5.82
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

1-O-ethyl 4-O-(3-methylbutan-2-yl) (E)-3-[(E)-4-[(E)-1,4-diethoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate
CID 140723107
butyl (Z)-5-ethyl-2-prop-2-enoyloxynon-2-enoate
CID 141601811
Butyl 4-methyl-2-methylidenepentanoate;(5-methyl-2-methylidenehexanoyl) 2-prop-2-enoyloxyoct-2-enoate
CID 174806891
2-Methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate
CID 174794943

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate (CID 140723109) is 1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate is CCCCOC(=O)/C=C(/OC(=O)/C=C/C(=O)O/C(C(=O)OC(CCC)C(C)C)=C(/C(=O)OCCCC)C(C)C)C(=O)OCCCC.
What is the InChIKey of 1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate?
The InChIKey is HOQDCNLXQKTTFU-SBSWTQARSA-N. The full InChI is InChI=1S/C34H52O12/c1-9-13-19-41-29(37)22-26(32(38)42-20-14-10-2)44-27(35)17-18-28(36)46-31(34(40)45-25(16-12-4)23(5)6)30(24(7)8)33(39)43-21-15-11-3/h17-18,22-25H,9-16,19-21H2,1-8H3/b18-17+,26-22+,31-30+.
What are the key properties of 1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate?
1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate has a molecular weight of 652.78 g/mol, XLogP of 5.82, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-(2-methylhexan-3-yl) (E)-3-[(E)-4-[(E)-1,4-dibutoxy-1,4-dioxobut-2-en-2-yl]oxy-4-oxobut-2-enoyl]oxy-2-propan-2-ylbut-2-enedioate is sourced from PubChem (CID 140723109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).