1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane

C56H106O3 — CID 70445956

IUPAC1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCC1CCC(C2CCC(OC)C(C)C2)CC1.CCCCOC1CCC(C2CCC(CCC)CC2)CC1C.CCCOC1CCC(C2CCC(CCC)CC2)CC1C
InChIInChI=1S/C20H38O.C19H36O.C17H32O/c1-4-6-14-21-20-13-12-19(15-16(20)3)18-10-8-17(7-5-2)9-11-18;1-4-6-16-7-9-17(10-8-16)18-11-12-19(15(3)14-18)20-13-5-2;1-4-5-14-6-8-15(9-7-14)16-10-11-17(18-3)13(2)12-16/h16-20H,4-15H2,1-3H3;15-19H,4-14H2,1-3H3;13-17H,4-12H2,1-3H3
InChIKeyFGAGZDDZJAYMJL-UHFFFAOYSA-N
MW827.46 g/mol
LogP17.08
Rot. Bonds17

About 1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane

1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane (PubChem CID 70445956) has the molecular formula C56H106O3 and a molecular weight of 827.46 g/mol. Its IUPAC name is 1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane
PubChem CID70445956
Molecular FormulaC56H106O3
Molecular Weight827.46 g/mol
Exact Mass826.81
IUPAC Name1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCC1CCC(C2CCC(OC)C(C)C2)CC1.CCCCOC1CCC(C2CCC(CCC)CC2)CC1C.CCCOC1CCC(C2CCC(CCC)CC2)CC1C
InChIInChI=1S/C20H38O.C19H36O.C17H32O/c1-4-6-14-21-20-13-12-19(15-16(20)3)18-10-8-17(7-5-2)9-11-18;1-4-6-16-7-9-17(10-8-16)18-11-12-19(15(3)14-18)20-13-5-2;1-4-5-14-6-8-15(9-7-14)16-10-11-17(18-3)13(2)12-16/h16-20H,4-15H2,1-3H3;15-19H,4-14H2,1-3H3;13-17H,4-12H2,1-3H3
InChIKeyFGAGZDDZJAYMJL-UHFFFAOYSA-N
XLogP17.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.46
LogP ≤ 517.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane with MolForge

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Related Compounds

1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 140626220
1-pentoxy-3-(4-propylcyclohexyl)cyclohexane
CID 23040994
1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane
CID 19739113
6-(4-butoxy-3-methoxycyclohexyl)-4,8-diethoxy-1,3-dimethyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]furan
CID 163175029
1-butyl-4-(4-ethoxycyclohexyl)cyclohexane;1-butyl-4-(4-methoxycyclohexyl)cyclohexane;1-butyl-4-(4-propoxycyclohexyl)cyclohexane;1-ethoxy-4-(4-ethylcyclohexyl)cyclohexane;1-ethoxy-4-(4-pentylcyclohexyl)cyclohexane;1-ethoxy-4-(4-propylcyclohexyl)cyclohexane;1-ethyl-4-(4-methoxycyclohexyl)cyclohexane;1-ethyl-4-(4-propoxycyclohexyl)cyclohexane;1-methoxy-4-(4-pentylcyclohexyl)cyclohexane;1-methoxy-4-(4-propylcyclohexyl)cyclohexane;1-methyl-4-(4-pentylcyclohexyl)cyclohexane;1-pentyl-4-(4-pentylcyclohexyl)cyclohexane;1-pentyl-4-(4-propoxycyclohexyl)cyclohexane;1-propoxy-4-(4-propylcyclohexyl)cyclohexane
CID 167645978
1-pentyl-4-[(1R,3R)-3-propoxycyclohexyl]cyclohexane
CID 18640354
7-butoxy-1,2,8-trifluoro-3-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 140675469
1-methyl-4-(4-propylcyclohexyl)cyclohexane
CID 543958
3-propylbicyclo[4.2.0]octane
CID 145186098
2-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382934
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
2-butoxy-4-propylcyclohexane-1-carbonitrile
CID 43292944

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane?
The IUPAC name of 1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane (CID 70445956) is 1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for 1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane is CCCC1CCC(C2CCC(OC)C(C)C2)CC1.CCCCOC1CCC(C2CCC(CCC)CC2)CC1C.CCCOC1CCC(C2CCC(CCC)CC2)CC1C.
What is the InChIKey of 1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane?
The InChIKey is FGAGZDDZJAYMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O.C19H36O.C17H32O/c1-4-6-14-21-20-13-12-19(15-16(20)3)18-10-8-17(7-5-2)9-11-18;1-4-6-16-7-9-17(10-8-16)18-11-12-19(15(3)14-18)20-13-5-2;1-4-5-14-6-8-15(9-7-14)16-10-11-17(18-3)13(2)12-16/h16-20H,4-15H2,1-3H3;15-19H,4-14H2,1-3H3;13-17H,4-12H2,1-3H3.
What are the key properties of 1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane?
1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane has a molecular weight of 827.46 g/mol, XLogP of 17.08, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;1-methoxy-2-methyl-4-(4-propylcyclohexyl)cyclohexane;2-methyl-1-propoxy-4-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 70445956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).