6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one

C16H22O4 — CID 71373264

IUPAC6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one
SMILESCCCCCC1Cc2cc(OC)cc(OC)c2C(=O)O1
InChIInChI=1S/C16H22O4/c1-4-5-6-7-12-8-11-9-13(18-2)10-14(19-3)15(11)16(17)20-12/h9-10,12H,4-8H2,1-3H3
InChIKeyJPXNWBDNQCYZQN-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.37
Rot. Bonds6

About 6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one

6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one (PubChem CID 71373264) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one
PubChem CID71373264
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one
SMILESCCCCCC1Cc2cc(OC)cc(OC)c2C(=O)O1
InChIInChI=1S/C16H22O4/c1-4-5-6-7-12-8-11-9-13(18-2)10-14(19-3)15(11)16(17)20-12/h9-10,12H,4-8H2,1-3H3
InChIKeyJPXNWBDNQCYZQN-UHFFFAOYSA-N
XLogP3.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one (CID 71373264) is 6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one is CCCCCC1Cc2cc(OC)cc(OC)c2C(=O)O1.
What is the InChIKey of 6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one?
The InChIKey is JPXNWBDNQCYZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-5-6-7-12-8-11-9-13(18-2)10-14(19-3)15(11)16(17)20-12/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one?
6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one has a molecular weight of 278.35 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 71373264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).