1-(4-octan-2-yloxycyclohexyl)-2-(4-pentylcyclohexyl)ethanone

C27H50O2 — CID 156679225

IUPAC1-(4-octan-2-yloxycyclohexyl)-2-(4-pentylcyclohexyl)ethanone
SMILESCCCCCCC(C)OC1CCC(C(=O)CC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C27H50O2/c1-4-6-8-10-11-22(3)29-26-19-17-25(18-20-26)27(28)21-24-15-13-23(14-16-24)12-9-7-5-2/h22-26H,4-21H2,1-3H3
InChIKeyRNUOYAJUAFUQPE-UHFFFAOYSA-N
MW406.70 g/mol
LogP8.27
Rot. Bonds14

About 1-(4-octan-2-yloxycyclohexyl)-2-(4-pentylcyclohexyl)ethanone

1-(4-octan-2-yloxycyclohexyl)-2-(4-pentylcyclohexyl)ethanone (PubChem CID 156679225) has the molecular formula C27H50O2 and a molecular weight of 406.70 g/mol. Its IUPAC name is 1-(4-octan-2-yloxycyclohexyl)-2-(4-pentylcyclohexyl)ethanone.

Molecular Properties

Compound Name1-(4-octan-2-yloxycyclohexyl)-2-(4-pentylcyclohexyl)ethanone
PubChem CID156679225
Molecular FormulaC27H50O2
Molecular Weight406.70 g/mol
Exact Mass406.38
IUPAC Name1-(4-octan-2-yloxycyclohexyl)-2-(4-pentylcyclohexyl)ethanone
SMILESCCCCCCC(C)OC1CCC(C(=O)CC2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C27H50O2/c1-4-6-8-10-11-22(3)29-26-19-17-25(18-20-26)27(28)21-24-15-13-23(14-16-24)12-9-7-5-2/h22-26H,4-21H2,1-3H3
InChIKeyRNUOYAJUAFUQPE-UHFFFAOYSA-N
XLogP8.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.70
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18604859
1-(4-butylcyclohexyl)-2-cyclopentylethanone
CID 114969263
(4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate
CID 154620120
1-heptan-2-yloxy-4-methylcyclohexane
CID 71132789
1-(4-propylcyclohexyl)decan-1-one
CID 65424252
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
(4-dodecylcyclohexyl) 2-bromopentanoate
CID 155660035
1-(4-pentylcyclohexyl)ethanone
CID 13278013
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
[(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 54056254
(4-pentylcyclohexyl) hydrogen carbonate
CID 22076680

Frequently Asked Questions

What is the IUPAC name of 1-(4-octan-2-yloxycyclohexyl)-2-(4-pentylcyclohexyl)ethanone?
The IUPAC name of 1-(4-octan-2-yloxycyclohexyl)-2-(4-pentylcyclohexyl)ethanone (CID 156679225) is 1-(4-octan-2-yloxycyclohexyl)-2-(4-pentylcyclohexyl)ethanone.
What is the SMILES notation for 1-(4-octan-2-yloxycyclohexyl)-2-(4-pentylcyclohexyl)ethanone?
The canonical SMILES for 1-(4-octan-2-yloxycyclohexyl)-2-(4-pentylcyclohexyl)ethanone is CCCCCCC(C)OC1CCC(C(=O)CC2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 1-(4-octan-2-yloxycyclohexyl)-2-(4-pentylcyclohexyl)ethanone?
The InChIKey is RNUOYAJUAFUQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O2/c1-4-6-8-10-11-22(3)29-26-19-17-25(18-20-26)27(28)21-24-15-13-23(14-16-24)12-9-7-5-2/h22-26H,4-21H2,1-3H3.
What are the key properties of 1-(4-octan-2-yloxycyclohexyl)-2-(4-pentylcyclohexyl)ethanone?
1-(4-octan-2-yloxycyclohexyl)-2-(4-pentylcyclohexyl)ethanone has a molecular weight of 406.70 g/mol, XLogP of 8.27, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octan-2-yloxycyclohexyl)-2-(4-pentylcyclohexyl)ethanone is sourced from PubChem (CID 156679225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).