methyl (2Z)-2-(1-bromohexylidene)-5-oxoundecanoate

C18H31BrO3 — CID 57338835

IUPACmethyl (2Z)-2-(1-bromohexylidene)-5-oxoundecanoate
SMILESCCCCCCC(=O)CC/C(C(=O)OC)=C(/Br)CCCCC
InChIInChI=1S/C18H31BrO3/c1-4-6-8-10-11-15(20)13-14-16(18(21)22-3)17(19)12-9-7-5-2/h4-14H2,1-3H3/b17-16-
InChIKeyADMKRKLTZKJZIZ-MSUUIHNZSA-N
MW375.35 g/mol
LogP5.71
Rot. Bonds13

About methyl (2Z)-2-(1-bromohexylidene)-5-oxoundecanoate

methyl (2Z)-2-(1-bromohexylidene)-5-oxoundecanoate (PubChem CID 57338835) has the molecular formula C18H31BrO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is methyl (2Z)-2-(1-bromohexylidene)-5-oxoundecanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-(1-bromohexylidene)-5-oxoundecanoate
PubChem CID57338835
Molecular FormulaC18H31BrO3
Molecular Weight375.35 g/mol
Exact Mass374.15
IUPAC Namemethyl (2Z)-2-(1-bromohexylidene)-5-oxoundecanoate
SMILESCCCCCCC(=O)CC/C(C(=O)OC)=C(/Br)CCCCC
InChIInChI=1S/C18H31BrO3/c1-4-6-8-10-11-15(20)13-14-16(18(21)22-3)17(19)12-9-7-5-2/h4-14H2,1-3H3/b17-16-
InChIKeyADMKRKLTZKJZIZ-MSUUIHNZSA-N
XLogP5.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.35
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
dimethyl 2-ethyl-3-heptylbut-2-enedioate
CID 123502335
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
dimethyl 2-decyl-3-ethylbut-2-enedioate
CID 123185855
pentacosan-7-one
CID 54551687
methyl 7-oxoicosanoate
CID 86186885
methyl 6-oxoicosanoate
CID 57100590
dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate
CID 88550023

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(1-bromohexylidene)-5-oxoundecanoate?
The IUPAC name of methyl (2Z)-2-(1-bromohexylidene)-5-oxoundecanoate (CID 57338835) is methyl (2Z)-2-(1-bromohexylidene)-5-oxoundecanoate.
What is the SMILES notation for methyl (2Z)-2-(1-bromohexylidene)-5-oxoundecanoate?
The canonical SMILES for methyl (2Z)-2-(1-bromohexylidene)-5-oxoundecanoate is CCCCCCC(=O)CC/C(C(=O)OC)=C(/Br)CCCCC.
What is the InChIKey of methyl (2Z)-2-(1-bromohexylidene)-5-oxoundecanoate?
The InChIKey is ADMKRKLTZKJZIZ-MSUUIHNZSA-N. The full InChI is InChI=1S/C18H31BrO3/c1-4-6-8-10-11-15(20)13-14-16(18(21)22-3)17(19)12-9-7-5-2/h4-14H2,1-3H3/b17-16-.
What are the key properties of methyl (2Z)-2-(1-bromohexylidene)-5-oxoundecanoate?
methyl (2Z)-2-(1-bromohexylidene)-5-oxoundecanoate has a molecular weight of 375.35 g/mol, XLogP of 5.71, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(1-bromohexylidene)-5-oxoundecanoate is sourced from PubChem (CID 57338835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).