2-hept-1-enyl-2,3-dihydropyran-6-one

C12H18O2 — CID 522135

IUPAC2-hept-1-enyl-2,3-dihydropyran-6-one
SMILESCCCCCC=CC1CC=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
InChIKeyDSPGZXFLJQTNDA-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.99
Rot. Bonds5

About 2-hept-1-enyl-2,3-dihydropyran-6-one

2-hept-1-enyl-2,3-dihydropyran-6-one (PubChem CID 522135) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-hept-1-enyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-hept-1-enyl-2,3-dihydropyran-6-one
PubChem CID522135
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-hept-1-enyl-2,3-dihydropyran-6-one
SMILESCCCCCC=CC1CC=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
InChIKeyDSPGZXFLJQTNDA-UHFFFAOYSA-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-hept-1-enyl-2,3-dihydropyran-6-one?
The IUPAC name of 2-hept-1-enyl-2,3-dihydropyran-6-one (CID 522135) is 2-hept-1-enyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-hept-1-enyl-2,3-dihydropyran-6-one?
The canonical SMILES for 2-hept-1-enyl-2,3-dihydropyran-6-one is CCCCCC=CC1CC=CC(=O)O1.
What is the InChIKey of 2-hept-1-enyl-2,3-dihydropyran-6-one?
The InChIKey is DSPGZXFLJQTNDA-UHFFFAOYSA-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.
What are the key properties of 2-hept-1-enyl-2,3-dihydropyran-6-one?
2-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-hept-1-enyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 522135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).