(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate

C30H46O4 — CID 23334826

IUPAC(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)CC)cc3)CC2)CC1
InChIInChI=1S/C30H46O4/c1-3-5-6-7-8-9-10-23-11-13-24(14-12-23)25-15-17-26(18-16-25)30(32)34-28-21-19-27(20-22-28)33-29(31)4-2/h19-26H,3-18H2,1-2H3
InChIKeyZTEPEOUOYIOBFY-UHFFFAOYSA-N
MW470.69 g/mol
LogP8.27
Rot. Bonds12

About (4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate

(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 23334826) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID23334826
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)CC)cc3)CC2)CC1
InChIInChI=1S/C30H46O4/c1-3-5-6-7-8-9-10-23-11-13-24(14-12-23)25-15-17-26(18-16-25)30(32)34-28-21-19-27(20-22-28)33-29(31)4-2/h19-26H,3-18H2,1-2H3
InChIKeyZTEPEOUOYIOBFY-UHFFFAOYSA-N
XLogP8.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
(4-propanoyloxyphenyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 23334818
[4-(2-oxobut-3-enyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 59695730
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859

Frequently Asked Questions

What is the IUPAC name of (4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate (CID 23334826) is (4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate is CCCCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)CC)cc3)CC2)CC1.
What is the InChIKey of (4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is ZTEPEOUOYIOBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4/c1-3-5-6-7-8-9-10-23-11-13-24(14-12-23)25-15-17-26(18-16-25)30(32)34-28-21-19-27(20-22-28)33-29(31)4-2/h19-26H,3-18H2,1-2H3.
What are the key properties of (4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate?
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 470.69 g/mol, XLogP of 8.27, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23334826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).