3-propyl-5,6,7,8-tetrahydroisochromen-1-one

C12H16O2 — CID 139694619

IUPAC3-propyl-5,6,7,8-tetrahydroisochromen-1-one
SMILESCCCc1cc2c(c(=O)o1)CCCC2
InChIInChI=1S/C12H16O2/c1-2-5-10-8-9-6-3-4-7-11(9)12(13)14-10/h8H,2-7H2,1H3
InChIKeyFSHRJAHMEDCWMQ-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.47
Rot. Bonds2

About 3-propyl-5,6,7,8-tetrahydroisochromen-1-one

3-propyl-5,6,7,8-tetrahydroisochromen-1-one (PubChem CID 139694619) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-propyl-5,6,7,8-tetrahydroisochromen-1-one.

Molecular Properties

Compound Name3-propyl-5,6,7,8-tetrahydroisochromen-1-one
PubChem CID139694619
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-propyl-5,6,7,8-tetrahydroisochromen-1-one
SMILESCCCc1cc2c(c(=O)o1)CCCC2
InChIInChI=1S/C12H16O2/c1-2-5-10-8-9-6-3-4-7-11(9)12(13)14-10/h8H,2-7H2,1H3
InChIKeyFSHRJAHMEDCWMQ-UHFFFAOYSA-N
XLogP2.47
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-5,6,7,8-tetrahydroisochromen-1-one?
The IUPAC name of 3-propyl-5,6,7,8-tetrahydroisochromen-1-one (CID 139694619) is 3-propyl-5,6,7,8-tetrahydroisochromen-1-one.
What is the SMILES notation for 3-propyl-5,6,7,8-tetrahydroisochromen-1-one?
The canonical SMILES for 3-propyl-5,6,7,8-tetrahydroisochromen-1-one is CCCc1cc2c(c(=O)o1)CCCC2.
What is the InChIKey of 3-propyl-5,6,7,8-tetrahydroisochromen-1-one?
The InChIKey is FSHRJAHMEDCWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-2-5-10-8-9-6-3-4-7-11(9)12(13)14-10/h8H,2-7H2,1H3.
What are the key properties of 3-propyl-5,6,7,8-tetrahydroisochromen-1-one?
3-propyl-5,6,7,8-tetrahydroisochromen-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-5,6,7,8-tetrahydroisochromen-1-one is sourced from PubChem (CID 139694619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).