(E)-1,4-dibromobut-2-ene;dimethyl 2-[(E)-4-bromobut-2-enyl]pentanedioate;dimethyl pentanedioate;methane

C23H39Br3O8 — CID 158295078

IUPAC(E)-1,4-dibromobut-2-ene;dimethyl 2-[(E)-4-bromobut-2-enyl]pentanedioate;dimethyl pentanedioate;methane
SMILESBrC/C=C/CBr.C.COC(=O)CCC(C/C=C/CBr)C(=O)OC.COC(=O)CCCC(=O)OC
InChIInChI=1S/C11H17BrO4.C7H12O4.C4H6Br2.CH4/c1-15-10(13)7-6-9(11(14)16-2)5-3-4-8-12;1-10-6(8)4-3-5-7(9)11-2;5-3-1-2-4-6;/h3-4,9H,5-8H2,1-2H3;3-5H2,1-2H3;1-2H,3-4H2;1H4/b4-3+;;2-1+;
InChIKeyGLUUOURZAQWVHI-UAZIBOHXSA-N
MW683.27 g/mol
LogP5.54
Rot. Bonds13

About (E)-1,4-dibromobut-2-ene;dimethyl 2-[(E)-4-bromobut-2-enyl]pentanedioate;dimethyl pentanedioate;methane

(E)-1,4-dibromobut-2-ene;dimethyl 2-[(E)-4-bromobut-2-enyl]pentanedioate;dimethyl pentanedioate;methane (PubChem CID 158295078) has the molecular formula C23H39Br3O8 and a molecular weight of 683.27 g/mol. Its IUPAC name is (E)-1,4-dibromobut-2-ene;dimethyl 2-[(E)-4-bromobut-2-enyl]pentanedioate;dimethyl pentanedioate;methane.

Molecular Properties

Compound Name(E)-1,4-dibromobut-2-ene;dimethyl 2-[(E)-4-bromobut-2-enyl]pentanedioate;dimethyl pentanedioate;methane
PubChem CID158295078
Molecular FormulaC23H39Br3O8
Molecular Weight683.27 g/mol
Exact Mass680.02
IUPAC Name(E)-1,4-dibromobut-2-ene;dimethyl 2-[(E)-4-bromobut-2-enyl]pentanedioate;dimethyl pentanedioate;methane
SMILESBrC/C=C/CBr.C.COC(=O)CCC(C/C=C/CBr)C(=O)OC.COC(=O)CCCC(=O)OC
InChIInChI=1S/C11H17BrO4.C7H12O4.C4H6Br2.CH4/c1-15-10(13)7-6-9(11(14)16-2)5-3-4-8-12;1-10-6(8)4-3-5-7(9)11-2;5-3-1-2-4-6;/h3-4,9H,5-8H2,1-2H3;3-5H2,1-2H3;1-2H,3-4H2;1H4/b4-3+;;2-1+;
InChIKeyGLUUOURZAQWVHI-UAZIBOHXSA-N
XLogP5.54
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.27
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-hexyltridec-4-enedioate
CID 71341519
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate
CID 143217033
(5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid
CID 118871938
dimethyl 2-ethylnonanedioate
CID 87129030
dimethyl 2-ethyloctadecanedioate
CID 87117347
dimethyl 2-(4-oxobutyl)heptanedioate
CID 141336687
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659

Frequently Asked Questions

What is the IUPAC name of (E)-1,4-dibromobut-2-ene;dimethyl 2-[(E)-4-bromobut-2-enyl]pentanedioate;dimethyl pentanedioate;methane?
The IUPAC name of (E)-1,4-dibromobut-2-ene;dimethyl 2-[(E)-4-bromobut-2-enyl]pentanedioate;dimethyl pentanedioate;methane (CID 158295078) is (E)-1,4-dibromobut-2-ene;dimethyl 2-[(E)-4-bromobut-2-enyl]pentanedioate;dimethyl pentanedioate;methane.
What is the SMILES notation for (E)-1,4-dibromobut-2-ene;dimethyl 2-[(E)-4-bromobut-2-enyl]pentanedioate;dimethyl pentanedioate;methane?
The canonical SMILES for (E)-1,4-dibromobut-2-ene;dimethyl 2-[(E)-4-bromobut-2-enyl]pentanedioate;dimethyl pentanedioate;methane is BrC/C=C/CBr.C.COC(=O)CCC(C/C=C/CBr)C(=O)OC.COC(=O)CCCC(=O)OC.
What is the InChIKey of (E)-1,4-dibromobut-2-ene;dimethyl 2-[(E)-4-bromobut-2-enyl]pentanedioate;dimethyl pentanedioate;methane?
The InChIKey is GLUUOURZAQWVHI-UAZIBOHXSA-N. The full InChI is InChI=1S/C11H17BrO4.C7H12O4.C4H6Br2.CH4/c1-15-10(13)7-6-9(11(14)16-2)5-3-4-8-12;1-10-6(8)4-3-5-7(9)11-2;5-3-1-2-4-6;/h3-4,9H,5-8H2,1-2H3;3-5H2,1-2H3;1-2H,3-4H2;1H4/b4-3+;;2-1+;.
What are the key properties of (E)-1,4-dibromobut-2-ene;dimethyl 2-[(E)-4-bromobut-2-enyl]pentanedioate;dimethyl pentanedioate;methane?
(E)-1,4-dibromobut-2-ene;dimethyl 2-[(E)-4-bromobut-2-enyl]pentanedioate;dimethyl pentanedioate;methane has a molecular weight of 683.27 g/mol, XLogP of 5.54, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,4-dibromobut-2-ene;dimethyl 2-[(E)-4-bromobut-2-enyl]pentanedioate;dimethyl pentanedioate;methane is sourced from PubChem (CID 158295078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).