[(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate

C18H22Br2O4 — CID 72711461

IUPAC[(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H](/C=C/Br)C/C=C/C[C@@H](/C=C/Br)OC(=O)/C=C/C
InChIInChI=1S/C18H22Br2O4/c1-3-7-17(21)23-15(11-13-19)9-5-6-10-16(12-14-20)24-18(22)8-4-2/h3-8,11-16H,9-10H2,1-2H3/b6-5+,7-3+,8-4+,13-11+,14-12+/t15-,16-/m0/s1
InChIKeyUZUXAYKTGBYQMX-LOGCSXAWSA-N
MW462.18 g/mol
LogP5.12
Rot. Bonds10

About [(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate

[(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate (PubChem CID 72711461) has the molecular formula C18H22Br2O4 and a molecular weight of 462.18 g/mol. Its IUPAC name is [(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate
PubChem CID72711461
Molecular FormulaC18H22Br2O4
Molecular Weight462.18 g/mol
Exact Mass459.99
IUPAC Name[(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H](/C=C/Br)C/C=C/C[C@@H](/C=C/Br)OC(=O)/C=C/C
InChIInChI=1S/C18H22Br2O4/c1-3-7-17(21)23-15(11-13-19)9-5-6-10-16(12-14-20)24-18(22)8-4-2/h3-8,11-16H,9-10H2,1-2H3/b6-5+,7-3+,8-4+,13-11+,14-12+/t15-,16-/m0/s1
InChIKeyUZUXAYKTGBYQMX-LOGCSXAWSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.18
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 9991050
ethyl (E)-5-(2-bromoacetyl)oxypent-2-enoate
CID 11140014
ethyl (E,5S)-6-bromo-5-(methoxymethoxy)hex-2-enoate
CID 16724575
(R,E)-tert-butyl 5-(2-bromoacetoxy)hex-2-enoate
CID 71770093
dipentan-3-yl (2E,7E)-nona-2,7-dienedioate
CID 102397802
Ethyl 5-eth-oxy-2,6-octadienoate
CID 129801994
Diethyl 4,5-epoxy-2,6-octadienedioate
CID 129806378
methyl (E)-5-acetoxyhex-2-enoate
CID 168267377
(E)-6-ethoxy-6-oxohex-4-ene-2,3-diyl diacetate
CID 168267403
8,16-Dimethyl-1,9-dioxa-cyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 5371039
1,9-Dioxa-cyclohexadeca-3,11-diene-2,10-dione, 8beta,16beta-dimethyl-, (E,E)-
CID 5372500
ethyl (2E,6E)-9-bromonona-2,6-dienoate
CID 10753876

Frequently Asked Questions

What is the IUPAC name of [(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate?
The IUPAC name of [(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate (CID 72711461) is [(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate.
What is the SMILES notation for [(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate?
The canonical SMILES for [(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@H](/C=C/Br)C/C=C/C[C@@H](/C=C/Br)OC(=O)/C=C/C.
What is the InChIKey of [(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate?
The InChIKey is UZUXAYKTGBYQMX-LOGCSXAWSA-N. The full InChI is InChI=1S/C18H22Br2O4/c1-3-7-17(21)23-15(11-13-19)9-5-6-10-16(12-14-20)24-18(22)8-4-2/h3-8,11-16H,9-10H2,1-2H3/b6-5+,7-3+,8-4+,13-11+,14-12+/t15-,16-/m0/s1.
What are the key properties of [(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate?
[(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate has a molecular weight of 462.18 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3S,5E,8S,9E)-1,10-dibromo-8-[(E)-but-2-enoyl]oxydeca-1,5,9-trien-3-yl] (E)-but-2-enoate is sourced from PubChem (CID 72711461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).