(3Z,4R,5S)-3-(bromomethylidene)-4-ethenyl-5-pentyloxolan-2-one

C12H17BrO2 — CID 10401063

IUPAC(3Z,4R,5S)-3-(bromomethylidene)-4-ethenyl-5-pentyloxolan-2-one
SMILESC=C[C@@H]1/C(=C/Br)C(=O)O[C@H]1CCCCC
InChIInChI=1S/C12H17BrO2/c1-3-5-6-7-11-9(4-2)10(8-13)12(14)15-11/h4,8-9,11H,2-3,5-7H2,1H3/b10-8-/t9-,11+/m1/s1
InChIKeyNGFKHFKSXAAMIX-QTCFEDSUSA-N
MW273.17 g/mol
LogP3.57
Rot. Bonds5

About (3Z,4R,5S)-3-(bromomethylidene)-4-ethenyl-5-pentyloxolan-2-one

(3Z,4R,5S)-3-(bromomethylidene)-4-ethenyl-5-pentyloxolan-2-one (PubChem CID 10401063) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is (3Z,4R,5S)-3-(bromomethylidene)-4-ethenyl-5-pentyloxolan-2-one.

Molecular Properties

Compound Name(3Z,4R,5S)-3-(bromomethylidene)-4-ethenyl-5-pentyloxolan-2-one
PubChem CID10401063
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name(3Z,4R,5S)-3-(bromomethylidene)-4-ethenyl-5-pentyloxolan-2-one
SMILESC=C[C@@H]1/C(=C/Br)C(=O)O[C@H]1CCCCC
InChIInChI=1S/C12H17BrO2/c1-3-5-6-7-11-9(4-2)10(8-13)12(14)15-11/h4,8-9,11H,2-3,5-7H2,1H3/b10-8-/t9-,11+/m1/s1
InChIKeyNGFKHFKSXAAMIX-QTCFEDSUSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 540288
Xanthinosin
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Argolide
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Isodihydrocostunolide
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(3aS,5E,10S,11aS)-6,10-dimethyl-3-methylidene-4,8,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,7-dione
CID 9837799
4-Ethyl-3-methylidene-5-tridecyloxolan-2-one
CID 118708707
Anhydroverlotorin
CID 14355472
(3aR,7R,8aR)-7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
CID 14109627
6,10-Dimethyl-3-methylidene-3a,4,5,6,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 163051297
(4R,5R)-4-ethenyl-5-nonyloxolan-2-one
CID 102462794
(3aS,6E,10E,11aR)-6-(bromomethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 172454158

Frequently Asked Questions

What is the IUPAC name of (3Z,4R,5S)-3-(bromomethylidene)-4-ethenyl-5-pentyloxolan-2-one?
The IUPAC name of (3Z,4R,5S)-3-(bromomethylidene)-4-ethenyl-5-pentyloxolan-2-one (CID 10401063) is (3Z,4R,5S)-3-(bromomethylidene)-4-ethenyl-5-pentyloxolan-2-one.
What is the SMILES notation for (3Z,4R,5S)-3-(bromomethylidene)-4-ethenyl-5-pentyloxolan-2-one?
The canonical SMILES for (3Z,4R,5S)-3-(bromomethylidene)-4-ethenyl-5-pentyloxolan-2-one is C=C[C@@H]1/C(=C/Br)C(=O)O[C@H]1CCCCC.
What is the InChIKey of (3Z,4R,5S)-3-(bromomethylidene)-4-ethenyl-5-pentyloxolan-2-one?
The InChIKey is NGFKHFKSXAAMIX-QTCFEDSUSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-3-5-6-7-11-9(4-2)10(8-13)12(14)15-11/h4,8-9,11H,2-3,5-7H2,1H3/b10-8-/t9-,11+/m1/s1.
What are the key properties of (3Z,4R,5S)-3-(bromomethylidene)-4-ethenyl-5-pentyloxolan-2-one?
(3Z,4R,5S)-3-(bromomethylidene)-4-ethenyl-5-pentyloxolan-2-one has a molecular weight of 273.17 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4R,5S)-3-(bromomethylidene)-4-ethenyl-5-pentyloxolan-2-one is sourced from PubChem (CID 10401063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).