1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one

C14H18O2 — CID 105086674

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one
SMILESCCCCC(=O)C1OCCc2ccccc21
InChIInChI=1S/C14H18O2/c1-2-3-8-13(15)14-12-7-5-4-6-11(12)9-10-16-14/h4-7,14H,2-3,8-10H2,1H3
InChIKeyFFSQBVDJUSFNOP-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.06
Rot. Bonds4

About 1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one

1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one (PubChem CID 105086674) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one
PubChem CID105086674
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one
SMILESCCCCC(=O)C1OCCc2ccccc21
InChIInChI=1S/C14H18O2/c1-2-3-8-13(15)14-12-7-5-4-6-11(12)9-10-16-14/h4-7,14H,2-3,8-10H2,1H3
InChIKeyFFSQBVDJUSFNOP-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one (CID 105086674) is 1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one is CCCCC(=O)C1OCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one?
The InChIKey is FFSQBVDJUSFNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-2-3-8-13(15)14-12-7-5-4-6-11(12)9-10-16-14/h4-7,14H,2-3,8-10H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one?
1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one has a molecular weight of 218.30 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one is sourced from PubChem (CID 105086674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).