3-[2-(4-methylperoxycyclohexyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene

C23H36O3 — CID 58660712

IUPAC3-[2-(4-methylperoxycyclohexyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene
SMILESCCCCCc1ccc2c(c1)COC(CCC1CCC(OOC)CC1)C2
InChIInChI=1S/C23H36O3/c1-3-4-5-6-19-7-11-20-16-23(25-17-21(20)15-19)14-10-18-8-12-22(13-9-18)26-24-2/h7,11,15,18,22-23H,3-6,8-10,12-14,16-17H2,1-2H3
InChIKeyFLFMZQPLIWWUIW-UHFFFAOYSA-N
MW360.54 g/mol
LogP5.78
Rot. Bonds9

About 3-[2-(4-methylperoxycyclohexyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene

3-[2-(4-methylperoxycyclohexyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene (PubChem CID 58660712) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 3-[2-(4-methylperoxycyclohexyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name3-[2-(4-methylperoxycyclohexyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene
PubChem CID58660712
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name3-[2-(4-methylperoxycyclohexyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene
SMILESCCCCCc1ccc2c(c1)COC(CCC1CCC(OOC)CC1)C2
InChIInChI=1S/C23H36O3/c1-3-4-5-6-19-7-11-20-16-23(25-17-21(20)15-19)14-10-18-8-12-22(13-9-18)26-24-2/h7,11,15,18,22-23H,3-6,8-10,12-14,16-17H2,1-2H3
InChIKeyFLFMZQPLIWWUIW-UHFFFAOYSA-N
XLogP5.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

7-butyl-3-[4-(3,3-difluoropropyl)cyclohexyl]-3,4-dihydro-1H-isochromene
CID 58660585
2-[2-[4-(3,4-difluorophenyl)cyclohexyl]ethyl]-6-heptyl-3,4-dihydro-2H-chromene
CID 58660427
2-methyl-1-[2-(4-nonylcyclohexyl)ethyl]-4-pentylbenzene
CID 19008463
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
2-methyl-4-nonyl-1-(4-nonylcyclohexyl)benzene
CID 19008146
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
2-amino-2-(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-1-ol
CID 25018299
2-[(6R,8aR)-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
CID 20808644
5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran
CID 86051244
6-butyl-2-[4-(4-butylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849519
3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218771

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylperoxycyclohexyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene?
The IUPAC name of 3-[2-(4-methylperoxycyclohexyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene (CID 58660712) is 3-[2-(4-methylperoxycyclohexyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 3-[2-(4-methylperoxycyclohexyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for 3-[2-(4-methylperoxycyclohexyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene is CCCCCc1ccc2c(c1)COC(CCC1CCC(OOC)CC1)C2.
What is the InChIKey of 3-[2-(4-methylperoxycyclohexyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene?
The InChIKey is FLFMZQPLIWWUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-3-4-5-6-19-7-11-20-16-23(25-17-21(20)15-19)14-10-18-8-12-22(13-9-18)26-24-2/h7,11,15,18,22-23H,3-6,8-10,12-14,16-17H2,1-2H3.
What are the key properties of 3-[2-(4-methylperoxycyclohexyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene?
3-[2-(4-methylperoxycyclohexyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene has a molecular weight of 360.54 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylperoxycyclohexyl)ethyl]-7-pentyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 58660712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).