1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate

C32H54O3 — CID 54110715

IUPAC1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate
SMILESCCCCCCCCOC1CCC(C(=O)OC(CC)c2ccc(CCCCCCCC)cc2)CC1
InChIInChI=1S/C32H54O3/c1-4-7-9-11-13-15-17-27-18-20-28(21-19-27)31(6-3)35-32(33)29-22-24-30(25-23-29)34-26-16-14-12-10-8-5-2/h18-21,29-31H,4-17,22-26H2,1-3H3
InChIKeyNGWXEDJLBNAVIU-UHFFFAOYSA-N
MW486.78 g/mol
LogP9.52
Rot. Bonds19

About 1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate

1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate (PubChem CID 54110715) has the molecular formula C32H54O3 and a molecular weight of 486.78 g/mol. Its IUPAC name is 1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate
PubChem CID54110715
Molecular FormulaC32H54O3
Molecular Weight486.78 g/mol
Exact Mass486.41
IUPAC Name1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate
SMILESCCCCCCCCOC1CCC(C(=O)OC(CC)c2ccc(CCCCCCCC)cc2)CC1
InChIInChI=1S/C32H54O3/c1-4-7-9-11-13-15-17-27-18-20-28(21-19-27)31(6-3)35-32(33)29-22-24-30(25-23-29)34-26-16-14-12-10-8-5-2/h18-21,29-31H,4-17,22-26H2,1-3H3
InChIKeyNGWXEDJLBNAVIU-UHFFFAOYSA-N
XLogP9.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 59.52
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

CID 159386596
CID 159386596
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate
CID 54146952
1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate
CID 54438847
1-(1-methoxypropyl)-4-octylbenzene
CID 123387673
1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate
CID 54388915
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986833
octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986842
heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986859
1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate
CID 54440327

Frequently Asked Questions

What is the IUPAC name of 1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate?
The IUPAC name of 1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate (CID 54110715) is 1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate.
What is the SMILES notation for 1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate?
The canonical SMILES for 1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate is CCCCCCCCOC1CCC(C(=O)OC(CC)c2ccc(CCCCCCCC)cc2)CC1.
What is the InChIKey of 1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate?
The InChIKey is NGWXEDJLBNAVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O3/c1-4-7-9-11-13-15-17-27-18-20-28(21-19-27)31(6-3)35-32(33)29-22-24-30(25-23-29)34-26-16-14-12-10-8-5-2/h18-21,29-31H,4-17,22-26H2,1-3H3.
What are the key properties of 1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate?
1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate has a molecular weight of 486.78 g/mol, XLogP of 9.52, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate is sourced from PubChem (CID 54110715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).