methyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate

C34H48O3 — CID 70499390

IUPACmethyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate
SMILESCCCCCC1(OC(=O)OC)CCC(c2ccc(-c3ccc(C4CCC(CCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C34H48O3/c1-4-6-7-23-34(37-33(35)36-3)24-21-32(22-25-34)31-19-17-30(18-20-31)29-15-13-28(14-16-29)27-11-9-26(8-5-2)10-12-27/h13-20,26-27,32H,4-12,21-25H2,1-3H3
InChIKeyDGUUYARFYDBLRD-UHFFFAOYSA-N
MW504.76 g/mol
LogP10.19
Rot. Bonds10

About methyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate

methyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate (PubChem CID 70499390) has the molecular formula C34H48O3 and a molecular weight of 504.76 g/mol. Its IUPAC name is methyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate.

Molecular Properties

Compound Namemethyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate
PubChem CID70499390
Molecular FormulaC34H48O3
Molecular Weight504.76 g/mol
Exact Mass504.36
IUPAC Namemethyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate
SMILESCCCCCC1(OC(=O)OC)CCC(c2ccc(-c3ccc(C4CCC(CCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C34H48O3/c1-4-6-7-23-34(37-33(35)36-3)24-21-32(22-25-34)31-19-17-30(18-20-31)29-15-13-28(14-16-29)27-11-9-26(8-5-2)10-12-27/h13-20,26-27,32H,4-12,21-25H2,1-3H3
InChIKeyDGUUYARFYDBLRD-UHFFFAOYSA-N
XLogP10.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 510.19
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

1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
[4-[4-(4-pentylcyclohexyl)phenyl]phenyl] 4-pentylbicyclo[2.2.2]octane-1-carboxylate
CID 101374515
3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate
CID 18606933
1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile
CID 18643204
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
methyl 2-[4-(4-propylcyclohexyl)phenyl]propanoate
CID 70501855
1-bromo-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15135338
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339
1-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 18643180

Frequently Asked Questions

What is the IUPAC name of methyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate?
The IUPAC name of methyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate (CID 70499390) is methyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate.
What is the SMILES notation for methyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate?
The canonical SMILES for methyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate is CCCCCC1(OC(=O)OC)CCC(c2ccc(-c3ccc(C4CCC(CCC)CC4)cc3)cc2)CC1.
What is the InChIKey of methyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate?
The InChIKey is DGUUYARFYDBLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O3/c1-4-6-7-23-34(37-33(35)36-3)24-21-32(22-25-34)31-19-17-30(18-20-31)29-15-13-28(14-16-29)27-11-9-26(8-5-2)10-12-27/h13-20,26-27,32H,4-12,21-25H2,1-3H3.
What are the key properties of methyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate?
methyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate has a molecular weight of 504.76 g/mol, XLogP of 10.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [1-pentyl-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl] carbonate is sourced from PubChem (CID 70499390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).