(3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one

C13H20Br2O2 — CID 10406689

IUPAC(3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one
SMILESCC(C)CCCC/C(Br)=C1/C(=O)OCC1CBr
InChIInChI=1S/C13H20Br2O2/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10H,3-8H2,1-2H3/b12-11-
InChIKeyOPLQYUPLIXAYJD-QXMHVHEDSA-N
MW368.11 g/mol
LogP4.42
Rot. Bonds6

About (3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one

(3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one (PubChem CID 10406689) has the molecular formula C13H20Br2O2 and a molecular weight of 368.11 g/mol. Its IUPAC name is (3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one
PubChem CID10406689
Molecular FormulaC13H20Br2O2
Molecular Weight368.11 g/mol
Exact Mass365.98
IUPAC Name(3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one
SMILESCC(C)CCCC/C(Br)=C1/C(=O)OCC1CBr
InChIInChI=1S/C13H20Br2O2/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10H,3-8H2,1-2H3/b12-11-
InChIKeyOPLQYUPLIXAYJD-QXMHVHEDSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.11
LogP ≤ 54.42
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-bromononylidene)oxolan-2-one
CID 10385208
(3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one
CID 10423977
(3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one
CID 10471598
(3Z)-3-(1-bromo-6-methylheptylidene)-4-(hydroxymethyl)oxolan-2-one
CID 11722617
(3E)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one
CID 9996455
(3Z)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one
CID 10016705
(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one
CID 10246603
(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

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one?
The IUPAC name of (3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one (CID 10406689) is (3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one.
What is the SMILES notation for (3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one?
The canonical SMILES for (3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one is CC(C)CCCC/C(Br)=C1/C(=O)OCC1CBr.
What is the InChIKey of (3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one?
The InChIKey is OPLQYUPLIXAYJD-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H20Br2O2/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10H,3-8H2,1-2H3/b12-11-.
What are the key properties of (3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one?
(3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one has a molecular weight of 368.11 g/mol, XLogP of 4.42, 6 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-bromo-6-methylheptylidene)oxolan-2-one is sourced from PubChem (CID 10406689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).