4-[4-(4-propylphenyl)cyclohexyl]cyclohexan-1-one;8-[4-(4-propylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane

C44H64O3 — CID 158107589

IUPAC4-[4-(4-propylphenyl)cyclohexyl]cyclohexan-1-one;8-[4-(4-propylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane
SMILESCCCc1ccc(C2CCC(C3CCC(=O)CC3)CC2)cc1.CCCc1ccc(C2CCC(C3CCC4(CC3)OCCO4)CC2)cc1
InChIInChI=1S/C23H34O2.C21H30O/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-17-25-23;1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(22)15-13-20/h4-7,20-22H,2-3,8-17H2,1H3;4-7,18-20H,2-3,8-15H2,1H3
InChIKeyFQAMDCYIOAGXHA-UHFFFAOYSA-N
MW640.99 g/mol
LogP11.52
Rot. Bonds8

About 4-[4-(4-propylphenyl)cyclohexyl]cyclohexan-1-one;8-[4-(4-propylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane

4-[4-(4-propylphenyl)cyclohexyl]cyclohexan-1-one;8-[4-(4-propylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 158107589) has the molecular formula C44H64O3 and a molecular weight of 640.99 g/mol. Its IUPAC name is 4-[4-(4-propylphenyl)cyclohexyl]cyclohexan-1-one;8-[4-(4-propylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name4-[4-(4-propylphenyl)cyclohexyl]cyclohexan-1-one;8-[4-(4-propylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane
PubChem CID158107589
Molecular FormulaC44H64O3
Molecular Weight640.99 g/mol
Exact Mass640.49
IUPAC Name4-[4-(4-propylphenyl)cyclohexyl]cyclohexan-1-one;8-[4-(4-propylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane
SMILESCCCc1ccc(C2CCC(C3CCC(=O)CC3)CC2)cc1.CCCc1ccc(C2CCC(C3CCC4(CC3)OCCO4)CC2)cc1
InChIInChI=1S/C23H34O2.C21H30O/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-17-25-23;1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(22)15-13-20/h4-7,20-22H,2-3,8-17H2,1H3;4-7,18-20H,2-3,8-15H2,1H3
InChIKeyFQAMDCYIOAGXHA-UHFFFAOYSA-N
XLogP11.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.99
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-5-[4-(4-propylphenyl)cyclohexyl]oxane
CID 154524140
1-(4-cyclohexylcyclohexyl)-4-propylbenzene
CID 57093507
4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-ol;4-(1,4-dioxaspiro[4.5]decan-8-yl)cyclohexan-1-one
CID 159910413
1-ethyl-4-[4-(4-propylphenyl)cyclohexyl]benzene
CID 140788276
8-[4-(ethoxymethoxymethyl)phenyl]-1,4-dioxaspiro[4.5]decane
CID 155468854
(2R,4aR,8aR)-2-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 56620245
1-[4-[4-[(E)-2-bromoethenyl]cyclohexyl]cyclohexyl]-4-propylbenzene
CID 18656236
1,2-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]benzene
CID 19892612
2,5-bis[4-(4-propylphenyl)cyclohexyl]furan
CID 141384048
3-(4-propylphenyl)cyclohexan-1-one
CID 64521897
2-(4-methylcyclohexyl)-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837511
1-[4-[4-(2-fluoroethenyl)cyclohexyl]cyclohexyl]-4-propylbenzene
CID 67859284

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-propylphenyl)cyclohexyl]cyclohexan-1-one;8-[4-(4-propylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 4-[4-(4-propylphenyl)cyclohexyl]cyclohexan-1-one;8-[4-(4-propylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane (CID 158107589) is 4-[4-(4-propylphenyl)cyclohexyl]cyclohexan-1-one;8-[4-(4-propylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 4-[4-(4-propylphenyl)cyclohexyl]cyclohexan-1-one;8-[4-(4-propylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 4-[4-(4-propylphenyl)cyclohexyl]cyclohexan-1-one;8-[4-(4-propylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane is CCCc1ccc(C2CCC(C3CCC(=O)CC3)CC2)cc1.CCCc1ccc(C2CCC(C3CCC4(CC3)OCCO4)CC2)cc1.
What is the InChIKey of 4-[4-(4-propylphenyl)cyclohexyl]cyclohexan-1-one;8-[4-(4-propylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is FQAMDCYIOAGXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2.C21H30O/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-17-25-23;1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(22)15-13-20/h4-7,20-22H,2-3,8-17H2,1H3;4-7,18-20H,2-3,8-15H2,1H3.
What are the key properties of 4-[4-(4-propylphenyl)cyclohexyl]cyclohexan-1-one;8-[4-(4-propylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane?
4-[4-(4-propylphenyl)cyclohexyl]cyclohexan-1-one;8-[4-(4-propylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 640.99 g/mol, XLogP of 11.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-propylphenyl)cyclohexyl]cyclohexan-1-one;8-[4-(4-propylphenyl)cyclohexyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 158107589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).