1-(6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-yl)octan-1-one

C20H30O3 — CID 54123072

IUPAC1-(6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-yl)octan-1-one
SMILESCCCCCCCC(=O)c1c(C)c(OC)cc2c1COC(C)C2
InChIInChI=1S/C20H30O3/c1-5-6-7-8-9-10-18(21)20-15(3)19(22-4)12-16-11-14(2)23-13-17(16)20/h12,14H,5-11,13H2,1-4H3
InChIKeyNPBPCOLPBSTKTN-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.01
Rot. Bonds8

About 1-(6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-yl)octan-1-one

1-(6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-yl)octan-1-one (PubChem CID 54123072) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-(6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-yl)octan-1-one.

Molecular Properties

Compound Name1-(6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-yl)octan-1-one
PubChem CID54123072
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name1-(6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-yl)octan-1-one
SMILESCCCCCCCC(=O)c1c(C)c(OC)cc2c1COC(C)C2
InChIInChI=1S/C20H30O3/c1-5-6-7-8-9-10-18(21)20-15(3)19(22-4)12-16-11-14(2)23-13-17(16)20/h12,14H,5-11,13H2,1-4H3
InChIKeyNPBPCOLPBSTKTN-UHFFFAOYSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-yl)octan-1-one?
The IUPAC name of 1-(6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-yl)octan-1-one (CID 54123072) is 1-(6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-yl)octan-1-one.
What is the SMILES notation for 1-(6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-yl)octan-1-one?
The canonical SMILES for 1-(6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-yl)octan-1-one is CCCCCCCC(=O)c1c(C)c(OC)cc2c1COC(C)C2.
What is the InChIKey of 1-(6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-yl)octan-1-one?
The InChIKey is NPBPCOLPBSTKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-6-7-8-9-10-18(21)20-15(3)19(22-4)12-16-11-14(2)23-13-17(16)20/h12,14H,5-11,13H2,1-4H3.
What are the key properties of 1-(6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-yl)octan-1-one?
1-(6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-yl)octan-1-one has a molecular weight of 318.46 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3,7-dimethyl-3,4-dihydro-1H-isochromen-8-yl)octan-1-one is sourced from PubChem (CID 54123072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).