(3S,5E,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocine

C15H18BrClO — CID 5458495

IUPAC(3S,5E,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocine
SMILESC#C/C=C\CC1O/C(=C(/Br)CC)C/C=C\C[C@@H]1Cl
InChIInChI=1S/C15H18BrClO/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/h1,5-8,13,15H,4,9-11H2,2H3/b6-5-,8-7-,14-12+/t13-,15?/m0/s1
InChIKeyFMCNCJZDZVGTHG-WPROPPTGSA-N
MW329.67 g/mol
LogP4.93
Rot. Bonds3

About (3S,5E,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocine

(3S,5E,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocine (PubChem CID 5458495) has the molecular formula C15H18BrClO and a molecular weight of 329.67 g/mol. Its IUPAC name is (3S,5E,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocine.

Molecular Properties

Compound Name(3S,5E,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocine
PubChem CID5458495
Molecular FormulaC15H18BrClO
Molecular Weight329.67 g/mol
Exact Mass328.02
IUPAC Name(3S,5E,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocine
SMILESC#C/C=C\CC1O/C(=C(/Br)CC)C/C=C\C[C@@H]1Cl
InChIInChI=1S/C15H18BrClO/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/h1,5-8,13,15H,4,9-11H2,2H3/b6-5-,8-7-,14-12+/t13-,15?/m0/s1
InChIKeyFMCNCJZDZVGTHG-WPROPPTGSA-N
XLogP4.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.67
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5E,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocine?
The IUPAC name of (3S,5E,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocine (CID 5458495) is (3S,5E,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocine.
What is the SMILES notation for (3S,5E,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocine?
The canonical SMILES for (3S,5E,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocine is C#C/C=C\CC1O/C(=C(/Br)CC)C/C=C\C[C@@H]1Cl.
What is the InChIKey of (3S,5E,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocine?
The InChIKey is FMCNCJZDZVGTHG-WPROPPTGSA-N. The full InChI is InChI=1S/C15H18BrClO/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/h1,5-8,13,15H,4,9-11H2,2H3/b6-5-,8-7-,14-12+/t13-,15?/m0/s1.
What are the key properties of (3S,5E,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocine?
(3S,5E,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocine has a molecular weight of 329.67 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5E,8E)-8-(1-bromopropylidene)-3-chloro-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,7-tetrahydrooxocine is sourced from PubChem (CID 5458495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).