(3Z)-3-(1-bromopentylidene)-4-(2-methylpropyl)oxetan-2-one

C12H19BrO2 — CID 11323326

IUPAC(3Z)-3-(1-bromopentylidene)-4-(2-methylpropyl)oxetan-2-one
SMILESCCCC/C(Br)=C1/C(=O)OC1CC(C)C
InChIInChI=1S/C12H19BrO2/c1-4-5-6-9(13)11-10(7-8(2)3)15-12(11)14/h8,10H,4-7H2,1-3H3/b11-9-
InChIKeyDDKBSQAQUWKMHK-LUAWRHEFSA-N
MW275.19 g/mol
LogP3.80
Rot. Bonds5

About (3Z)-3-(1-bromopentylidene)-4-(2-methylpropyl)oxetan-2-one

(3Z)-3-(1-bromopentylidene)-4-(2-methylpropyl)oxetan-2-one (PubChem CID 11323326) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is (3Z)-3-(1-bromopentylidene)-4-(2-methylpropyl)oxetan-2-one.

Molecular Properties

Compound Name(3Z)-3-(1-bromopentylidene)-4-(2-methylpropyl)oxetan-2-one
PubChem CID11323326
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name(3Z)-3-(1-bromopentylidene)-4-(2-methylpropyl)oxetan-2-one
SMILESCCCC/C(Br)=C1/C(=O)OC1CC(C)C
InChIInChI=1S/C12H19BrO2/c1-4-5-6-9(13)11-10(7-8(2)3)15-12(11)14/h8,10H,4-7H2,1-3H3/b11-9-
InChIKeyDDKBSQAQUWKMHK-LUAWRHEFSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-bromopentylidene)-4-(2-methylpropyl)oxetan-2-one?
The IUPAC name of (3Z)-3-(1-bromopentylidene)-4-(2-methylpropyl)oxetan-2-one (CID 11323326) is (3Z)-3-(1-bromopentylidene)-4-(2-methylpropyl)oxetan-2-one.
What is the SMILES notation for (3Z)-3-(1-bromopentylidene)-4-(2-methylpropyl)oxetan-2-one?
The canonical SMILES for (3Z)-3-(1-bromopentylidene)-4-(2-methylpropyl)oxetan-2-one is CCCC/C(Br)=C1/C(=O)OC1CC(C)C.
What is the InChIKey of (3Z)-3-(1-bromopentylidene)-4-(2-methylpropyl)oxetan-2-one?
The InChIKey is DDKBSQAQUWKMHK-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-4-5-6-9(13)11-10(7-8(2)3)15-12(11)14/h8,10H,4-7H2,1-3H3/b11-9-.
What are the key properties of (3Z)-3-(1-bromopentylidene)-4-(2-methylpropyl)oxetan-2-one?
(3Z)-3-(1-bromopentylidene)-4-(2-methylpropyl)oxetan-2-one has a molecular weight of 275.19 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-bromopentylidene)-4-(2-methylpropyl)oxetan-2-one is sourced from PubChem (CID 11323326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).