(2R,4Z,6Z,8R)-8-[(E)-pent-2-en-4-ynyl]-2-[(E)-prop-1-enyl]-3,8-dihydro-2H-oxocine

C15H18O — CID 11310430

IUPAC(2R,4Z,6Z,8R)-8-[(E)-pent-2-en-4-ynyl]-2-[(E)-prop-1-enyl]-3,8-dihydro-2H-oxocine
SMILESC#C/C=C/C[C@@H]1/C=C\C=C/C[C@H](/C=C/C)O1
InChIInChI=1S/C15H18O/c1-3-5-7-11-15-13-9-6-8-12-14(16-15)10-4-2/h1,4-10,13-15H,11-12H2,2H3/b7-5+,8-6-,10-4+,13-9-/t14-,15+/m0/s1
InChIKeyFMXQCXMGCMAHEE-KFEHBTHVSA-N
MW214.31 g/mol
LogP3.41
Rot. Bonds3

About (2R,4Z,6Z,8R)-8-[(E)-pent-2-en-4-ynyl]-2-[(E)-prop-1-enyl]-3,8-dihydro-2H-oxocine

(2R,4Z,6Z,8R)-8-[(E)-pent-2-en-4-ynyl]-2-[(E)-prop-1-enyl]-3,8-dihydro-2H-oxocine (PubChem CID 11310430) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is (2R,4Z,6Z,8R)-8-[(E)-pent-2-en-4-ynyl]-2-[(E)-prop-1-enyl]-3,8-dihydro-2H-oxocine.

Molecular Properties

Compound Name(2R,4Z,6Z,8R)-8-[(E)-pent-2-en-4-ynyl]-2-[(E)-prop-1-enyl]-3,8-dihydro-2H-oxocine
PubChem CID11310430
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name(2R,4Z,6Z,8R)-8-[(E)-pent-2-en-4-ynyl]-2-[(E)-prop-1-enyl]-3,8-dihydro-2H-oxocine
SMILESC#C/C=C/C[C@@H]1/C=C\C=C/C[C@H](/C=C/C)O1
InChIInChI=1S/C15H18O/c1-3-5-7-11-15-13-9-6-8-12-14(16-15)10-4-2/h1,4-10,13-15H,11-12H2,2H3/b7-5+,8-6-,10-4+,13-9-/t14-,15+/m0/s1
InChIKeyFMXQCXMGCMAHEE-KFEHBTHVSA-N
XLogP3.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (2R,4Z,6Z,8R)-8-[(E)-pent-2-en-4-ynyl]-2-[(E)-prop-1-enyl]-3,8-dihydro-2H-oxocine?
The IUPAC name of (2R,4Z,6Z,8R)-8-[(E)-pent-2-en-4-ynyl]-2-[(E)-prop-1-enyl]-3,8-dihydro-2H-oxocine (CID 11310430) is (2R,4Z,6Z,8R)-8-[(E)-pent-2-en-4-ynyl]-2-[(E)-prop-1-enyl]-3,8-dihydro-2H-oxocine.
What is the SMILES notation for (2R,4Z,6Z,8R)-8-[(E)-pent-2-en-4-ynyl]-2-[(E)-prop-1-enyl]-3,8-dihydro-2H-oxocine?
The canonical SMILES for (2R,4Z,6Z,8R)-8-[(E)-pent-2-en-4-ynyl]-2-[(E)-prop-1-enyl]-3,8-dihydro-2H-oxocine is C#C/C=C/C[C@@H]1/C=C\C=C/C[C@H](/C=C/C)O1.
What is the InChIKey of (2R,4Z,6Z,8R)-8-[(E)-pent-2-en-4-ynyl]-2-[(E)-prop-1-enyl]-3,8-dihydro-2H-oxocine?
The InChIKey is FMXQCXMGCMAHEE-KFEHBTHVSA-N. The full InChI is InChI=1S/C15H18O/c1-3-5-7-11-15-13-9-6-8-12-14(16-15)10-4-2/h1,4-10,13-15H,11-12H2,2H3/b7-5+,8-6-,10-4+,13-9-/t14-,15+/m0/s1.
What are the key properties of (2R,4Z,6Z,8R)-8-[(E)-pent-2-en-4-ynyl]-2-[(E)-prop-1-enyl]-3,8-dihydro-2H-oxocine?
(2R,4Z,6Z,8R)-8-[(E)-pent-2-en-4-ynyl]-2-[(E)-prop-1-enyl]-3,8-dihydro-2H-oxocine has a molecular weight of 214.31 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4Z,6Z,8R)-8-[(E)-pent-2-en-4-ynyl]-2-[(E)-prop-1-enyl]-3,8-dihydro-2H-oxocine is sourced from PubChem (CID 11310430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).