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

C14H22Br2O2 — CID 10385208

IUPAC(3Z)-4-(bromomethyl)-3-(1-bromononylidene)oxolan-2-one
SMILESCCCCCCCC/C(Br)=C1/C(=O)OCC1CBr
InChIInChI=1S/C14H22Br2O2/c1-2-3-4-5-6-7-8-12(16)13-11(9-15)10-18-14(13)17/h11H,2-10H2,1H3/b13-12-
InChIKeyAKBFPPPCLKEBID-SEYXRHQNSA-N
MW382.14 g/mol
LogP4.95
Rot. Bonds8

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

(3Z)-4-(bromomethyl)-3-(1-bromononylidene)oxolan-2-one (PubChem CID 10385208) has the molecular formula C14H22Br2O2 and a molecular weight of 382.14 g/mol. Its IUPAC name is (3Z)-4-(bromomethyl)-3-(1-bromononylidene)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-4-(bromomethyl)-3-(1-bromononylidene)oxolan-2-one
PubChem CID10385208
Molecular FormulaC14H22Br2O2
Molecular Weight382.14 g/mol
Exact Mass380.00
IUPAC Name(3Z)-4-(bromomethyl)-3-(1-bromononylidene)oxolan-2-one
SMILESCCCCCCCC/C(Br)=C1/C(=O)OCC1CBr
InChIInChI=1S/C14H22Br2O2/c1-2-3-4-5-6-7-8-12(16)13-11(9-15)10-18-14(13)17/h11H,2-10H2,1H3/b13-12-
InChIKeyAKBFPPPCLKEBID-SEYXRHQNSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.14
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one
CID 10471598
3-(1,3-Dibromo-2-ethyloct-1-enyl)oxolane-2,5-dione
CID 87964414
3-Nonan-5-ylideneoxolan-2-one
CID 90476024
(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-bromohexylidene)-4-ethenyloxolan-2-one
CID 15074852
(3E)-3-undecan-5-ylideneoxolan-2-one
CID 90476022

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(bromomethyl)-3-(1-bromononylidene)oxolan-2-one?
The IUPAC name of (3Z)-4-(bromomethyl)-3-(1-bromononylidene)oxolan-2-one (CID 10385208) is (3Z)-4-(bromomethyl)-3-(1-bromononylidene)oxolan-2-one.
What is the SMILES notation for (3Z)-4-(bromomethyl)-3-(1-bromononylidene)oxolan-2-one?
The canonical SMILES for (3Z)-4-(bromomethyl)-3-(1-bromononylidene)oxolan-2-one is CCCCCCCC/C(Br)=C1/C(=O)OCC1CBr.
What is the InChIKey of (3Z)-4-(bromomethyl)-3-(1-bromononylidene)oxolan-2-one?
The InChIKey is AKBFPPPCLKEBID-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H22Br2O2/c1-2-3-4-5-6-7-8-12(16)13-11(9-15)10-18-14(13)17/h11H,2-10H2,1H3/b13-12-.
What are the key properties of (3Z)-4-(bromomethyl)-3-(1-bromononylidene)oxolan-2-one?
(3Z)-4-(bromomethyl)-3-(1-bromononylidene)oxolan-2-one has a molecular weight of 382.14 g/mol, XLogP of 4.95, 8 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-bromononylidene)oxolan-2-one is sourced from PubChem (CID 10385208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).