(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate

C30H42O3 — CID 23334653

IUPAC(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
SMILESCCCCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(OCCC)cc3)cc2)CC1
InChIInChI=1S/C30H42O3/c1-3-5-6-7-8-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)30(31)33-29-21-19-28(20-22-29)32-23-4-2/h15-22,24-25H,3-14,23H2,1-2H3
InChIKeyVTUXYMCMUCJPKO-UHFFFAOYSA-N
MW450.66 g/mol
LogP8.72
Rot. Bonds13

About (4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate

(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate (PubChem CID 23334653) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is (4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate.

Molecular Properties

Compound Name(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
PubChem CID23334653
Molecular FormulaC30H42O3
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Name(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
SMILESCCCCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(OCCC)cc3)cc2)CC1
InChIInChI=1S/C30H42O3/c1-3-5-6-7-8-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)30(31)33-29-21-19-28(20-22-29)32-23-4-2/h15-22,24-25H,3-14,23H2,1-2H3
InChIKeyVTUXYMCMUCJPKO-UHFFFAOYSA-N
XLogP8.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
CID 70372481
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
[4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate
CID 169302435

Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate?
The IUPAC name of (4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate (CID 23334653) is (4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate.
What is the SMILES notation for (4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate?
The canonical SMILES for (4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate is CCCCCCCCC1CCC(c2ccc(C(=O)Oc3ccc(OCCC)cc3)cc2)CC1.
What is the InChIKey of (4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate?
The InChIKey is VTUXYMCMUCJPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O3/c1-3-5-6-7-8-9-10-24-11-13-25(14-12-24)26-15-17-27(18-16-26)30(31)33-29-21-19-28(20-22-29)32-23-4-2/h15-22,24-25H,3-14,23H2,1-2H3.
What are the key properties of (4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate?
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate has a molecular weight of 450.66 g/mol, XLogP of 8.72, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate is sourced from PubChem (CID 23334653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).