8-methoxy-3,7-dimethyl-6-nonoxy-3,4-dihydro-1H-isochromene

C21H34O3 — CID 10735472

IUPAC8-methoxy-3,7-dimethyl-6-nonoxy-3,4-dihydro-1H-isochromene
SMILESCCCCCCCCCOc1cc2c(c(OC)c1C)COC(C)C2
InChIInChI=1S/C21H34O3/c1-5-6-7-8-9-10-11-12-23-20-14-18-13-16(2)24-15-19(18)21(22-4)17(20)3/h14,16H,5-13,15H2,1-4H3
InChIKeyUPEUYMRKVKVRGA-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.59
Rot. Bonds10

About 8-methoxy-3,7-dimethyl-6-nonoxy-3,4-dihydro-1H-isochromene

8-methoxy-3,7-dimethyl-6-nonoxy-3,4-dihydro-1H-isochromene (PubChem CID 10735472) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 8-methoxy-3,7-dimethyl-6-nonoxy-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name8-methoxy-3,7-dimethyl-6-nonoxy-3,4-dihydro-1H-isochromene
PubChem CID10735472
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name8-methoxy-3,7-dimethyl-6-nonoxy-3,4-dihydro-1H-isochromene
SMILESCCCCCCCCCOc1cc2c(c(OC)c1C)COC(C)C2
InChIInChI=1S/C21H34O3/c1-5-6-7-8-9-10-11-12-23-20-14-18-13-16(2)24-15-19(18)21(22-4)17(20)3/h14,16H,5-13,15H2,1-4H3
InChIKeyUPEUYMRKVKVRGA-UHFFFAOYSA-N
XLogP5.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.59
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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Related Compounds

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2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
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2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
1,2,4,5-tetrakis-decoxybenzene
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2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
5-methyl-1,2,3-tri(undecoxy)benzene
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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3,7-dimethyl-6-nonoxy-3,4-dihydro-1H-isochromene?
The IUPAC name of 8-methoxy-3,7-dimethyl-6-nonoxy-3,4-dihydro-1H-isochromene (CID 10735472) is 8-methoxy-3,7-dimethyl-6-nonoxy-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 8-methoxy-3,7-dimethyl-6-nonoxy-3,4-dihydro-1H-isochromene?
The canonical SMILES for 8-methoxy-3,7-dimethyl-6-nonoxy-3,4-dihydro-1H-isochromene is CCCCCCCCCOc1cc2c(c(OC)c1C)COC(C)C2.
What is the InChIKey of 8-methoxy-3,7-dimethyl-6-nonoxy-3,4-dihydro-1H-isochromene?
The InChIKey is UPEUYMRKVKVRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-5-6-7-8-9-10-11-12-23-20-14-18-13-16(2)24-15-19(18)21(22-4)17(20)3/h14,16H,5-13,15H2,1-4H3.
What are the key properties of 8-methoxy-3,7-dimethyl-6-nonoxy-3,4-dihydro-1H-isochromene?
8-methoxy-3,7-dimethyl-6-nonoxy-3,4-dihydro-1H-isochromene has a molecular weight of 334.50 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3,7-dimethyl-6-nonoxy-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 10735472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).