(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one

C11H16Br2O2 — CID 10246603

IUPAC(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one
SMILESCCCC[C@H]1OC(=O)/C(=C(\C)Br)[C@H]1CBr
InChIInChI=1S/C11H16Br2O2/c1-3-4-5-9-8(6-12)10(7(2)13)11(14)15-9/h8-9H,3-6H2,1-2H3/b10-7+/t8-,9+/m0/s1
InChIKeyDUUFRRAONJHIFO-UUFMJPOISA-N
MW340.06 g/mol
LogP3.78
Rot. Bonds4

About (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one

(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one (PubChem CID 10246603) has the molecular formula C11H16Br2O2 and a molecular weight of 340.06 g/mol. Its IUPAC name is (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one.

Molecular Properties

Compound Name(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one
PubChem CID10246603
Molecular FormulaC11H16Br2O2
Molecular Weight340.06 g/mol
Exact Mass337.95
IUPAC Name(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one
SMILESCCCC[C@H]1OC(=O)/C(=C(\C)Br)[C@H]1CBr
InChIInChI=1S/C11H16Br2O2/c1-3-4-5-9-8(6-12)10(7(2)13)11(14)15-9/h8-9H,3-6H2,1-2H3/b10-7+/t8-,9+/m0/s1
InChIKeyDUUFRRAONJHIFO-UUFMJPOISA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.06
LogP ≤ 53.78
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

(4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one
CID 155536749
[(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
CID 164623174
[(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
CID 164626060
(3aS,6E,10E,11aR)-6-(bromomethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 172454158
3-bromo-2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-4-methyl-2H-furan-5-one
CID 134855388
(3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one
CID 10406689
Ethyl 2-(bromomethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11601709
(5Z)-4-bromo-5-(bromomethylidene)-3-heptan-2-ylfuran-2-one
CID 71148871
5,6-Dibromo-4-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
CID 117069878
2-[4-Bromo-5-(bromomethylidene)-2-oxofuran-3-yl]octanoyl bromide
CID 140520727
(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-methyloxolan-2-one
CID 9994812
(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-pentyloxolan-2-one
CID 10065819

Frequently Asked Questions

What is the IUPAC name of (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one?
The IUPAC name of (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one (CID 10246603) is (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one.
What is the SMILES notation for (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one?
The canonical SMILES for (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one is CCCC[C@H]1OC(=O)/C(=C(\C)Br)[C@H]1CBr.
What is the InChIKey of (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one?
The InChIKey is DUUFRRAONJHIFO-UUFMJPOISA-N. The full InChI is InChI=1S/C11H16Br2O2/c1-3-4-5-9-8(6-12)10(7(2)13)11(14)15-9/h8-9H,3-6H2,1-2H3/b10-7+/t8-,9+/m0/s1.
What are the key properties of (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one?
(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one has a molecular weight of 340.06 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one is sourced from PubChem (CID 10246603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).