2-[(Z)-hept-1-enyl]-2,3-dihydropyran-6-one

C12H18O2 — CID 5463411

IUPAC2-[(Z)-hept-1-enyl]-2,3-dihydropyran-6-one
SMILESCCCCC/C=C\C1CC=CC(=O)O1
InChIInChI=1S/C12H18O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h6-8,10-11H,2-5,9H2,1H3/b8-6-
InChIKeyDSPGZXFLJQTNDA-VURMDHGXSA-N
MW194.27 g/mol
LogP2.99
Rot. Bonds5

About 2-[(Z)-hept-1-enyl]-2,3-dihydropyran-6-one

2-[(Z)-hept-1-enyl]-2,3-dihydropyran-6-one (PubChem CID 5463411) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-[(Z)-hept-1-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[(Z)-hept-1-enyl]-2,3-dihydropyran-6-one
PubChem CID5463411
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-[(Z)-hept-1-enyl]-2,3-dihydropyran-6-one
SMILESCCCCC/C=C\C1CC=CC(=O)O1
InChIInChI=1S/C12H18O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h6-8,10-11H,2-5,9H2,1H3/b8-6-
InChIKeyDSPGZXFLJQTNDA-VURMDHGXSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-hept-1-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of 2-[(Z)-hept-1-enyl]-2,3-dihydropyran-6-one (CID 5463411) is 2-[(Z)-hept-1-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[(Z)-hept-1-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[(Z)-hept-1-enyl]-2,3-dihydropyran-6-one is CCCCC/C=C\C1CC=CC(=O)O1.
What is the InChIKey of 2-[(Z)-hept-1-enyl]-2,3-dihydropyran-6-one?
The InChIKey is DSPGZXFLJQTNDA-VURMDHGXSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h6-8,10-11H,2-5,9H2,1H3/b8-6-.
What are the key properties of 2-[(Z)-hept-1-enyl]-2,3-dihydropyran-6-one?
2-[(Z)-hept-1-enyl]-2,3-dihydropyran-6-one has a molecular weight of 194.27 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-hept-1-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 5463411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).