(Z)-4-oxo-4-[2-(2,3,4,5-tetrabromo-6-butoxycarbonylbenzoyl)oxyethoxy]but-2-enoic acid

C18H16Br4O8 — CID 88845335

IUPAC(Z)-4-oxo-4-[2-(2,3,4,5-tetrabromo-6-butoxycarbonylbenzoyl)oxyethoxy]but-2-enoic acid
SMILESCCCCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C18H16Br4O8/c1-2-3-6-29-17(26)11-12(14(20)16(22)15(21)13(11)19)18(27)30-8-7-28-10(25)5-4-9(23)24/h4-5H,2-3,6-8H2,1H3,(H,23,24)/b5-4-
InChIKeyJIPFUFLILVRVJH-PLNGDYQASA-N
MW679.93 g/mol
LogP5.03
Rot. Bonds10

About (Z)-4-oxo-4-[2-(2,3,4,5-tetrabromo-6-butoxycarbonylbenzoyl)oxyethoxy]but-2-enoic acid

(Z)-4-oxo-4-[2-(2,3,4,5-tetrabromo-6-butoxycarbonylbenzoyl)oxyethoxy]but-2-enoic acid (PubChem CID 88845335) has the molecular formula C18H16Br4O8 and a molecular weight of 679.93 g/mol. Its IUPAC name is (Z)-4-oxo-4-[2-(2,3,4,5-tetrabromo-6-butoxycarbonylbenzoyl)oxyethoxy]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-[2-(2,3,4,5-tetrabromo-6-butoxycarbonylbenzoyl)oxyethoxy]but-2-enoic acid
PubChem CID88845335
Molecular FormulaC18H16Br4O8
Molecular Weight679.93 g/mol
Exact Mass675.76
IUPAC Name(Z)-4-oxo-4-[2-(2,3,4,5-tetrabromo-6-butoxycarbonylbenzoyl)oxyethoxy]but-2-enoic acid
SMILESCCCCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCOC(=O)/C=C\C(=O)O
InChIInChI=1S/C18H16Br4O8/c1-2-3-6-29-17(26)11-12(14(20)16(22)15(21)13(11)19)18(27)30-8-7-28-10(25)5-4-9(23)24/h4-5H,2-3,6-8H2,1H3,(H,23,24)/b5-4-
InChIKeyJIPFUFLILVRVJH-PLNGDYQASA-N
XLogP5.03
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.93
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
CID 57489595
CID 57489595
2-O-benzyl 1-O-butyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686763
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709

Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-[2-(2,3,4,5-tetrabromo-6-butoxycarbonylbenzoyl)oxyethoxy]but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-[2-(2,3,4,5-tetrabromo-6-butoxycarbonylbenzoyl)oxyethoxy]but-2-enoic acid (CID 88845335) is (Z)-4-oxo-4-[2-(2,3,4,5-tetrabromo-6-butoxycarbonylbenzoyl)oxyethoxy]but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-[2-(2,3,4,5-tetrabromo-6-butoxycarbonylbenzoyl)oxyethoxy]but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-[2-(2,3,4,5-tetrabromo-6-butoxycarbonylbenzoyl)oxyethoxy]but-2-enoic acid is CCCCOC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCOC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-oxo-4-[2-(2,3,4,5-tetrabromo-6-butoxycarbonylbenzoyl)oxyethoxy]but-2-enoic acid?
The InChIKey is JIPFUFLILVRVJH-PLNGDYQASA-N. The full InChI is InChI=1S/C18H16Br4O8/c1-2-3-6-29-17(26)11-12(14(20)16(22)15(21)13(11)19)18(27)30-8-7-28-10(25)5-4-9(23)24/h4-5H,2-3,6-8H2,1H3,(H,23,24)/b5-4-.
What are the key properties of (Z)-4-oxo-4-[2-(2,3,4,5-tetrabromo-6-butoxycarbonylbenzoyl)oxyethoxy]but-2-enoic acid?
(Z)-4-oxo-4-[2-(2,3,4,5-tetrabromo-6-butoxycarbonylbenzoyl)oxyethoxy]but-2-enoic acid has a molecular weight of 679.93 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-[2-(2,3,4,5-tetrabromo-6-butoxycarbonylbenzoyl)oxyethoxy]but-2-enoic acid is sourced from PubChem (CID 88845335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).