3-propyl-3,4-dihydroisochromen-1-one

C12H14O2 — CID 11116834

IUPAC3-propyl-3,4-dihydroisochromen-1-one
SMILESCCCC1Cc2ccccc2C(=O)O1
InChIInChI=1S/C12H14O2/c1-2-5-10-8-9-6-3-4-7-11(9)12(13)14-10/h3-4,6-7,10H,2,5,8H2,1H3
InChIKeyHVJWGCPAJDBAJE-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.57
Rot. Bonds2

About 3-propyl-3,4-dihydroisochromen-1-one

3-propyl-3,4-dihydroisochromen-1-one (PubChem CID 11116834) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-propyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-propyl-3,4-dihydroisochromen-1-one
PubChem CID11116834
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3-propyl-3,4-dihydroisochromen-1-one
SMILESCCCC1Cc2ccccc2C(=O)O1
InChIInChI=1S/C12H14O2/c1-2-5-10-8-9-6-3-4-7-11(9)12(13)14-10/h3-4,6-7,10H,2,5,8H2,1H3
InChIKeyHVJWGCPAJDBAJE-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(4-methylpentyl)-3,4-dihydroisochromen-1-one
CID 102480688
3-(hydroxymethyl)-3,4-dihydroisochromen-1-one
CID 85204025
3-benzyl-3,4-dihydroisochromen-1-one
CID 10728624
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3-hydroperoxy-3,4-dihydroisochromen-1-one
CID 19760474
(3E)-3-(hydroxymethylidene)-5-propyloxolan-2-one
CID 45083163
(3R)-3-ethenyl-3,4-dihydroisochromen-1-one
CID 122202366
(3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one
CID 92840490
3-(iodomethyl)-4,5-dihydro-3H-2-benzoxepin-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-propyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-propyl-3,4-dihydroisochromen-1-one (CID 11116834) is 3-propyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-propyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-propyl-3,4-dihydroisochromen-1-one is CCCC1Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-propyl-3,4-dihydroisochromen-1-one?
The InChIKey is HVJWGCPAJDBAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-2-5-10-8-9-6-3-4-7-11(9)12(13)14-10/h3-4,6-7,10H,2,5,8H2,1H3.
What are the key properties of 3-propyl-3,4-dihydroisochromen-1-one?
3-propyl-3,4-dihydroisochromen-1-one has a molecular weight of 190.24 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 11116834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).