4-hex-5-enylisochromen-3-one

C15H16O2 — CID 10680863

IUPAC4-hex-5-enylisochromen-3-one
SMILESC=CCCCCc1c(=O)occ2ccccc12
InChIInChI=1S/C15H16O2/c1-2-3-4-5-10-14-13-9-7-6-8-12(13)11-17-15(14)16/h2,6-9,11H,1,3-5,10H2
InChIKeySPZVAWVQUYMFLS-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.69
Rot. Bonds5

About 4-hex-5-enylisochromen-3-one

4-hex-5-enylisochromen-3-one (PubChem CID 10680863) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-hex-5-enylisochromen-3-one.

Molecular Properties

Compound Name4-hex-5-enylisochromen-3-one
PubChem CID10680863
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name4-hex-5-enylisochromen-3-one
SMILESC=CCCCCc1c(=O)occ2ccccc12
InChIInChI=1S/C15H16O2/c1-2-3-4-5-10-14-13-9-7-6-8-12(13)11-17-15(14)16/h2,6-9,11H,1,3-5,10H2
InChIKeySPZVAWVQUYMFLS-UHFFFAOYSA-N
XLogP3.69
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.69
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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Related Compounds

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1-hex-5-enyl-2-propylbenzene
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1-methyl-3-pent-4-enylindole-2-carbaldehyde
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Frequently Asked Questions

What is the IUPAC name of 4-hex-5-enylisochromen-3-one?
The IUPAC name of 4-hex-5-enylisochromen-3-one (CID 10680863) is 4-hex-5-enylisochromen-3-one.
What is the SMILES notation for 4-hex-5-enylisochromen-3-one?
The canonical SMILES for 4-hex-5-enylisochromen-3-one is C=CCCCCc1c(=O)occ2ccccc12.
What is the InChIKey of 4-hex-5-enylisochromen-3-one?
The InChIKey is SPZVAWVQUYMFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-2-3-4-5-10-14-13-9-7-6-8-12(13)11-17-15(14)16/h2,6-9,11H,1,3-5,10H2.
What are the key properties of 4-hex-5-enylisochromen-3-one?
4-hex-5-enylisochromen-3-one has a molecular weight of 228.29 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-5-enylisochromen-3-one is sourced from PubChem (CID 10680863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).