(3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one

C10H14Br2O2 — CID 10471598

IUPAC(3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one
SMILESCCCC/C(Br)=C1/C(=O)OCC1CBr
InChIInChI=1S/C10H14Br2O2/c1-2-3-4-8(12)9-7(5-11)6-14-10(9)13/h7H,2-6H2,1H3/b9-8-
InChIKeyIHSFWDFDJKZWKT-HJWRWDBZSA-N
MW326.03 g/mol
LogP3.39
Rot. Bonds4

About (3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one

(3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one (PubChem CID 10471598) has the molecular formula C10H14Br2O2 and a molecular weight of 326.03 g/mol. Its IUPAC name is (3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one
PubChem CID10471598
Molecular FormulaC10H14Br2O2
Molecular Weight326.03 g/mol
Exact Mass323.94
IUPAC Name(3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one
SMILESCCCC/C(Br)=C1/C(=O)OCC1CBr
InChIInChI=1S/C10H14Br2O2/c1-2-3-4-8(12)9-7(5-11)6-14-10(9)13/h7H,2-6H2,1H3/b9-8-
InChIKeyIHSFWDFDJKZWKT-HJWRWDBZSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.03
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one
CID 15074853
(3Z)-4-(bromomethyl)-3-(1-bromononylidene)oxolan-2-one
CID 10385208
(3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one
CID 10406689
(3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one
CID 10423977
(3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one
CID 11756205
(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-methyloxolan-2-one
CID 9994812
(3E)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one
CID 9996455
(3Z)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one
CID 10016705
(3Z)-3-(1-bromobutylidene)-4-(bromomethyl)oxolan-2-one
CID 10335660
(3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one
CID 10449891
(3E)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one
CID 11469991
(3E)-3-(1-bromohexylidene)-4-ethenyloxolan-2-one
CID 15074852

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one?
The IUPAC name of (3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one (CID 10471598) is (3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one.
What is the SMILES notation for (3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one?
The canonical SMILES for (3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one is CCCC/C(Br)=C1/C(=O)OCC1CBr.
What is the InChIKey of (3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one?
The InChIKey is IHSFWDFDJKZWKT-HJWRWDBZSA-N. The full InChI is InChI=1S/C10H14Br2O2/c1-2-3-4-8(12)9-7(5-11)6-14-10(9)13/h7H,2-6H2,1H3/b9-8-.
What are the key properties of (3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one?
(3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one has a molecular weight of 326.03 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one is sourced from PubChem (CID 10471598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).