(3E)-3-(1-bromohexylidene)-4-ethenyloxolan-2-one

C12H17BrO2 — CID 15074852

IUPAC(3E)-3-(1-bromohexylidene)-4-ethenyloxolan-2-one
SMILESC=CC1COC(=O)/C1=C(/Br)CCCCC
InChIInChI=1S/C12H17BrO2/c1-3-5-6-7-10(13)11-9(4-2)8-15-12(11)14/h4,9H,2-3,5-8H2,1H3/b11-10+
InChIKeyWJTVIAFUWJDKMD-ZHACJKMWSA-N
MW273.17 g/mol
LogP3.57
Rot. Bonds5

About (3E)-3-(1-bromohexylidene)-4-ethenyloxolan-2-one

(3E)-3-(1-bromohexylidene)-4-ethenyloxolan-2-one (PubChem CID 15074852) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is (3E)-3-(1-bromohexylidene)-4-ethenyloxolan-2-one.

Molecular Properties

Compound Name(3E)-3-(1-bromohexylidene)-4-ethenyloxolan-2-one
PubChem CID15074852
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name(3E)-3-(1-bromohexylidene)-4-ethenyloxolan-2-one
SMILESC=CC1COC(=O)/C1=C(/Br)CCCCC
InChIInChI=1S/C12H17BrO2/c1-3-5-6-7-10(13)11-9(4-2)8-15-12(11)14/h4,9H,2-3,5-8H2,1H3/b11-10+
InChIKeyWJTVIAFUWJDKMD-ZHACJKMWSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z,4S)-4-ethenyl-3-hexylideneoxolan-2-one
CID 102379185
(3Z,4R)-4-ethenyl-3-ethylideneoxolan-2-one
CID 102379183
(4R)-4-[(1R)-1-hydroxyhexyl]-3-methylideneoxolan-2-one
CID 162399329
prop-2-enyl decaneperoxoate
CID 150777769
pentadec-14-en-7-one
CID 11528685
pentacos-1-en-11-one
CID 21420755
tetradec-1-en-5-one
CID 11195184
tricos-1-en-11-one
CID 146680996
bis(dodecanamide);hex-1-ene
CID 159337008
1-[(2R)-oxiran-2-yl]hexan-1-one
CID 177406041
prop-2-enoic acid;undecan-6-one
CID 122573755
3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22490329

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-bromohexylidene)-4-ethenyloxolan-2-one?
The IUPAC name of (3E)-3-(1-bromohexylidene)-4-ethenyloxolan-2-one (CID 15074852) is (3E)-3-(1-bromohexylidene)-4-ethenyloxolan-2-one.
What is the SMILES notation for (3E)-3-(1-bromohexylidene)-4-ethenyloxolan-2-one?
The canonical SMILES for (3E)-3-(1-bromohexylidene)-4-ethenyloxolan-2-one is C=CC1COC(=O)/C1=C(/Br)CCCCC.
What is the InChIKey of (3E)-3-(1-bromohexylidene)-4-ethenyloxolan-2-one?
The InChIKey is WJTVIAFUWJDKMD-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-3-5-6-7-10(13)11-9(4-2)8-15-12(11)14/h4,9H,2-3,5-8H2,1H3/b11-10+.
What are the key properties of (3E)-3-(1-bromohexylidene)-4-ethenyloxolan-2-one?
(3E)-3-(1-bromohexylidene)-4-ethenyloxolan-2-one has a molecular weight of 273.17 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-bromohexylidene)-4-ethenyloxolan-2-one is sourced from PubChem (CID 15074852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).