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

C13H21BrO2 — CID 134900589

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

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

5-[(Z)-1-bromo-3-methyloct-1-enyl]oxolan-2-one (PubChem CID 134900589) has the molecular formula C13H21BrO2 and a molecular weight of 289.21 g/mol. Its IUPAC name is 5-[(Z)-1-bromo-3-methyloct-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name5-[(Z)-1-bromo-3-methyloct-1-enyl]oxolan-2-one
PubChem CID134900589
Molecular FormulaC13H21BrO2
Molecular Weight289.21 g/mol
Exact Mass288.07
IUPAC Name5-[(Z)-1-bromo-3-methyloct-1-enyl]oxolan-2-one
SMILESCCCCCC(C)/C=C(\Br)C1CCC(=O)O1
InChIInChI=1S/C13H21BrO2/c1-3-4-5-6-10(2)9-11(14)12-7-8-13(15)16-12/h9-10,12H,3-8H2,1-2H3/b11-9-
InChIKeyBAFLGLCSCAPMHQ-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

Computed Properties (RDKit)

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

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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
(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
5-[(E)-hex-1-enyl]-3-methyloxolan-2-one
CID 14202324
5-Hex-1-enyl-3-methyloxolan-2-one
CID 70117756
5-(5-Methylhex-1-enyl)oxolan-2-one
CID 174587915
5-[(Z)-1-bromo-3-methylbut-1-enyl]oxolan-2-one
CID 15851608
5-[(Z)-1-bromo-3-ethylhept-1-enyl]oxolan-2-one
CID 15851609
(4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one
CID 45104458
5-(1-Bromohept-1-enyl)oxolan-2-one
CID 57359500
3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one
CID 130020420

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-bromo-3-methyloct-1-enyl]oxolan-2-one?
The IUPAC name of 5-[(Z)-1-bromo-3-methyloct-1-enyl]oxolan-2-one (CID 134900589) is 5-[(Z)-1-bromo-3-methyloct-1-enyl]oxolan-2-one.
What is the SMILES notation for 5-[(Z)-1-bromo-3-methyloct-1-enyl]oxolan-2-one?
The canonical SMILES for 5-[(Z)-1-bromo-3-methyloct-1-enyl]oxolan-2-one is CCCCCC(C)/C=C(\Br)C1CCC(=O)O1.
What is the InChIKey of 5-[(Z)-1-bromo-3-methyloct-1-enyl]oxolan-2-one?
The InChIKey is BAFLGLCSCAPMHQ-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H21BrO2/c1-3-4-5-6-10(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-methyloct-1-enyl]oxolan-2-one?
5-[(Z)-1-bromo-3-methyloct-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-methyloct-1-enyl]oxolan-2-one is sourced from PubChem (CID 134900589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).