1-[(2S)-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-one

C10H14O2 — CID 10855853

IUPAC1-[(2S)-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-one
SMILESC=CCCC(=O)[C@@H]1CC=CCO1
InChIInChI=1S/C10H14O2/c1-2-3-6-9(11)10-7-4-5-8-12-10/h2,4-5,10H,1,3,6-8H2/t10-/m0/s1
InChIKeyXLAQNKMJNYTLNR-JTQLQIEISA-N
MW166.22 g/mol
LogP1.87
Rot. Bonds4

About 1-[(2S)-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-one

1-[(2S)-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-one (PubChem CID 10855853) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-[(2S)-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[(2S)-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-one
PubChem CID10855853
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1-[(2S)-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-one
SMILESC=CCCC(=O)[C@@H]1CC=CCO1
InChIInChI=1S/C10H14O2/c1-2-3-6-9(11)10-7-4-5-8-12-10/h2,4-5,10H,1,3,6-8H2/t10-/m0/s1
InChIKeyXLAQNKMJNYTLNR-JTQLQIEISA-N
XLogP1.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-Oxabicyclo(3.3.1)non-6-en-2-one
CID 557027
8-Oxabicyclo[3.2.1]oct-6-en-2-one
CID 66846074
a-[(2z)-Octenyl]pyran-3-one
CID 129742507
(1R,5R)-8-oxabicyclo[3.2.1]oct-6-en-2-one
CID 130764589
1-(6-Methyl-2,5-dihydropyran-6-yl)pent-4-en-1-one
CID 10607470
2-[(E)-hex-1-enyl]oxan-3-one
CID 10965158
1-Cyclohex-2-en-1-yloxypropan-2-one
CID 13618029
9-Oxabicyclo(3.3.1)non-6-en-2-one, (1R)-
CID 130995371
1-(3,6-dihydro-2H-pyran-2-yl)ethanone
CID 20692457
2-Methoxycyclohex-3-en-1-one
CID 22676884
1-(6-methyl-3,6-dihydro-2H-pyran-2-yl)ethanone
CID 23352854
2-Cyclohex-2-en-1-yloxycyclohexan-1-one
CID 54003482

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-one?
The IUPAC name of 1-[(2S)-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-one (CID 10855853) is 1-[(2S)-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[(2S)-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-one?
The canonical SMILES for 1-[(2S)-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-one is C=CCCC(=O)[C@@H]1CC=CCO1.
What is the InChIKey of 1-[(2S)-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-one?
The InChIKey is XLAQNKMJNYTLNR-JTQLQIEISA-N. The full InChI is InChI=1S/C10H14O2/c1-2-3-6-9(11)10-7-4-5-8-12-10/h2,4-5,10H,1,3,6-8H2/t10-/m0/s1.
What are the key properties of 1-[(2S)-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-one?
1-[(2S)-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,6-dihydro-2H-pyran-2-yl]pent-4-en-1-one is sourced from PubChem (CID 10855853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).