(E)-1-bromooct-1-en-3-one

C8H13BrO — CID 11790338

IUPAC(E)-1-bromooct-1-en-3-one
SMILESCCCCCC(=O)/C=C/Br
InChIInChI=1S/C8H13BrO/c1-2-3-4-5-8(10)6-7-9/h6-7H,2-5H2,1H3/b7-6+
InChIKeyZHOHZPMMOVIYNN-VOTSOKGWSA-N
MW205.09 g/mol
LogP3.04
Rot. Bonds5

About (E)-1-bromooct-1-en-3-one

(E)-1-bromooct-1-en-3-one (PubChem CID 11790338) has the molecular formula C8H13BrO and a molecular weight of 205.09 g/mol. Its IUPAC name is (E)-1-bromooct-1-en-3-one.

Molecular Properties

Compound Name(E)-1-bromooct-1-en-3-one
PubChem CID11790338
Molecular FormulaC8H13BrO
Molecular Weight205.09 g/mol
Exact Mass204.01
IUPAC Name(E)-1-bromooct-1-en-3-one
SMILESCCCCCC(=O)/C=C/Br
InChIInChI=1S/C8H13BrO/c1-2-3-4-5-8(10)6-7-9/h6-7H,2-5H2,1H3/b7-6+
InChIKeyZHOHZPMMOVIYNN-VOTSOKGWSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.09
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(E)-1-bromonon-1-en-3-one
CID 10987757
(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
(E)-tridec-3-ene-2,5-dione
CID 12564114
(E)-1-chloronon-1-en-3-one
CID 12585287
(7E,9E)-tetradeca-7,9-dien-6-one
CID 102586643
henicos-9-en-11-one
CID 3023243
(E)-henicos-9-en-11-one
CID 6366356
1-hydroxydeca-1,3-dien-5-one
CID 175523501
(Z)-hexadec-9-en-8-one
CID 134907163

Frequently Asked Questions

What is the IUPAC name of (E)-1-bromooct-1-en-3-one?
The IUPAC name of (E)-1-bromooct-1-en-3-one (CID 11790338) is (E)-1-bromooct-1-en-3-one.
What is the SMILES notation for (E)-1-bromooct-1-en-3-one?
The canonical SMILES for (E)-1-bromooct-1-en-3-one is CCCCCC(=O)/C=C/Br.
What is the InChIKey of (E)-1-bromooct-1-en-3-one?
The InChIKey is ZHOHZPMMOVIYNN-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H13BrO/c1-2-3-4-5-8(10)6-7-9/h6-7H,2-5H2,1H3/b7-6+.
What are the key properties of (E)-1-bromooct-1-en-3-one?
(E)-1-bromooct-1-en-3-one has a molecular weight of 205.09 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromooct-1-en-3-one is sourced from PubChem (CID 11790338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).