5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one

C13H21BrO2 — CID 15851609

IUPAC5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one
SMILESCCCCC(/C=C(\Br)C1CCC(=O)O1)CC
InChIInChI=1S/C13H21BrO2/c1-3-5-6-10(4-2)9-11(14)12-7-8-13(15)16-12/h9-10,12H,3-8H2,1-2H3/b11-9-
InChIKeyQBRKHGRQCRLGDC-LUAWRHEFSA-N
MW289.21 g/mol
LogP4.19
Rot. Bonds6

About 5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one

5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one (PubChem CID 15851609) has the molecular formula C13H21BrO2 and a molecular weight of 289.21 g/mol. Its IUPAC name is 5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one
PubChem CID15851609
Molecular FormulaC13H21BrO2
Molecular Weight289.21 g/mol
Exact Mass288.07
IUPAC Name5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one
SMILESCCCCC(/C=C(\Br)C1CCC(=O)O1)CC
InChIInChI=1S/C13H21BrO2/c1-3-5-6-10(4-2)9-11(14)12-7-8-13(15)16-12/h9-10,12H,3-8H2,1-2H3/b11-9-
InChIKeyQBRKHGRQCRLGDC-LUAWRHEFSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(Z)-1-bromohept-1-enyl]oxolan-2-one
CID 11832179
5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one
CID 134900567
5-[(Z)-1-bromo-3-methyloct-1-enyl]oxolan-2-one
CID 134900589
6-Bromo-5-methyl-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one
CID 134995563
(3aR,8aR)-8-bromo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one
CID 168328728
(3aS,7aR)-7-bromo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 168328729
3,7-Dimethyl-oct-6-en-4-olide
CID 13412104
(3S,3aR,7aR)-4-bromo-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 11229988
(3S,3aR,7aS)-4-bromo-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 11481642
5-[(E)-hex-1-enyl]-3-methyloxolan-2-one
CID 14202324
5-[(E)-hex-1-enyl]-4-methyloxolan-2-one
CID 21885374
(3aR,6aS)-6-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 22815899

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one?
The IUPAC name of 5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one (CID 15851609) is 5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one.
What is the SMILES notation for 5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one?
The canonical SMILES for 5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one is CCCCC(/C=C(\Br)C1CCC(=O)O1)CC.
What is the InChIKey of 5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one?
The InChIKey is QBRKHGRQCRLGDC-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H21BrO2/c1-3-5-6-10(4-2)9-11(14)12-7-8-13(15)16-12/h9-10,12H,3-8H2,1-2H3/b11-9-.
What are the key properties of 5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one?
5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one has a molecular weight of 289.21 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one is sourced from PubChem (CID 15851609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).