1-butyl-4-(4-decoxycyclohexyl)cyclohexane

C26H50O — CID 18605337

IUPAC1-butyl-4-(4-decoxycyclohexyl)cyclohexane
SMILESCCCCCCCCCCOC1CCC(C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C26H50O/c1-3-5-7-8-9-10-11-12-22-27-26-20-18-25(19-21-26)24-16-14-23(15-17-24)13-6-4-2/h23-26H,3-22H2,1-2H3
InChIKeyBHOQTFALIJEHTP-UHFFFAOYSA-N
MW378.69 g/mol
LogP8.70
Rot. Bonds14

About 1-butyl-4-(4-decoxycyclohexyl)cyclohexane

1-butyl-4-(4-decoxycyclohexyl)cyclohexane (PubChem CID 18605337) has the molecular formula C26H50O and a molecular weight of 378.69 g/mol. Its IUPAC name is 1-butyl-4-(4-decoxycyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-butyl-4-(4-decoxycyclohexyl)cyclohexane
PubChem CID18605337
Molecular FormulaC26H50O
Molecular Weight378.69 g/mol
Exact Mass378.39
IUPAC Name1-butyl-4-(4-decoxycyclohexyl)cyclohexane
SMILESCCCCCCCCCCOC1CCC(C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C26H50O/c1-3-5-7-8-9-10-11-12-22-27-26-20-18-25(19-21-26)24-16-14-23(15-17-24)13-6-4-2/h23-26H,3-22H2,1-2H3
InChIKeyBHOQTFALIJEHTP-UHFFFAOYSA-N
XLogP8.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.69
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(trans,trans)-4-Propoxy-4'-propyl-1,1'-bicyclohexyl
CID 545355
1-Methoxy-4-(4-propylcyclohexyl)cyclohexane
CID 556851
1,1'-Bicyclohexyl, 4-methoxy-4'-pentyl-
CID 556870
1-Ethoxy-4-(4-pentylcyclohexyl)cyclohexane
CID 559127
(trans,trans)-4-Ethoxy-4'-propyl-1,1'-bicyclohexyl
CID 559130
4-(Methoxymethyl)-4'-pentyl-1,1'-bi(cyclohexane)
CID 565313
4'-Pentyl(1,1'-bicyclohexyl)-4-ol
CID 3126233
1-[(4-Pentylcyclohexoxy)methyl]-4-(4-propylcyclohexyl)cyclohexane
CID 22886322
(trans,trans)-4-Propyl-4a(2)-[[(trans-4-propylcyclohexyl)oxy]methyl]-1,1a(2)-bicyclohexyl
CID 22886327
1-Ethoxy-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 57298880
1-Ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 118971049
1,1'-Bicyclohexyl, 4-(methoxymethyl)-4'-propyl-
CID 565325

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(4-decoxycyclohexyl)cyclohexane?
The IUPAC name of 1-butyl-4-(4-decoxycyclohexyl)cyclohexane (CID 18605337) is 1-butyl-4-(4-decoxycyclohexyl)cyclohexane.
What is the SMILES notation for 1-butyl-4-(4-decoxycyclohexyl)cyclohexane?
The canonical SMILES for 1-butyl-4-(4-decoxycyclohexyl)cyclohexane is CCCCCCCCCCOC1CCC(C2CCC(CCCC)CC2)CC1.
What is the InChIKey of 1-butyl-4-(4-decoxycyclohexyl)cyclohexane?
The InChIKey is BHOQTFALIJEHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O/c1-3-5-7-8-9-10-11-12-22-27-26-20-18-25(19-21-26)24-16-14-23(15-17-24)13-6-4-2/h23-26H,3-22H2,1-2H3.
What are the key properties of 1-butyl-4-(4-decoxycyclohexyl)cyclohexane?
1-butyl-4-(4-decoxycyclohexyl)cyclohexane has a molecular weight of 378.69 g/mol, XLogP of 8.70, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(4-decoxycyclohexyl)cyclohexane is sourced from PubChem (CID 18605337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).