2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one

C16H20O2 — CID 135016262

IUPAC2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
SMILESCCCCC#C/C=C\C1CC(=O)C2=C(CCC2)O1
InChIInChI=1S/C16H20O2/c1-2-3-4-5-6-7-9-13-12-15(17)14-10-8-11-16(14)18-13/h7,9,13H,2-4,8,10-12H2,1H3/b9-7-
InChIKeyNGQVMUWSIYGYPE-CLFYSBASSA-N
MW244.33 g/mol
LogP3.53
Rot. Bonds3

About 2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one

2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one (PubChem CID 135016262) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one.

Molecular Properties

Compound Name2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
PubChem CID135016262
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
SMILESCCCCC#C/C=C\C1CC(=O)C2=C(CCC2)O1
InChIInChI=1S/C16H20O2/c1-2-3-4-5-6-7-9-13-12-15(17)14-10-8-11-16(14)18-13/h7,9,13H,2-4,8,10-12H2,1H3/b9-7-
InChIKeyNGQVMUWSIYGYPE-CLFYSBASSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 16220370
(2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 44516376
2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 102385261
2-[(Z)-4-trimethylsilylbut-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 135039951
(2S,3R)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 135041369
3-Methyl-4-pent-1-enoxy-2-prop-2-enylcyclopent-2-en-1-one
CID 57215908
2-Allyl-3-methyl-4-(2-cis-pentenyloxy)-2-cyclopentenone
CID 86741491
3-(2-Methylpropoxy)-2,3,4,7-tetrahydroinden-1-one
CID 91601772
2-[(E)-but-2-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 11344540
1-[(2S)-2-(cyclohexen-1-yl)-4-ethoxy-5,5-dimethyl-2H-furan-3-yl]ethanone
CID 102389727

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one?
The IUPAC name of 2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one (CID 135016262) is 2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one.
What is the SMILES notation for 2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one?
The canonical SMILES for 2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one is CCCCC#C/C=C\C1CC(=O)C2=C(CCC2)O1.
What is the InChIKey of 2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one?
The InChIKey is NGQVMUWSIYGYPE-CLFYSBASSA-N. The full InChI is InChI=1S/C16H20O2/c1-2-3-4-5-6-7-9-13-12-15(17)14-10-8-11-16(14)18-13/h7,9,13H,2-4,8,10-12H2,1H3/b9-7-.
What are the key properties of 2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one?
2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one has a molecular weight of 244.33 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one is sourced from PubChem (CID 135016262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).