1-ethyl-4-[(4-ethylcyclohexyl)methyl]cyclohexane;1-ethyl-4-[(4-propylcyclohexyl)methyl]cyclohexane;methane;1-propyl-4-[1-(4-propylcyclohexyl)ethenyl]cyclohexane

C59H118 — CID 158374366

IUPAC1-ethyl-4-[(4-ethylcyclohexyl)methyl]cyclohexane;1-ethyl-4-[(4-propylcyclohexyl)methyl]cyclohexane;methane;1-propyl-4-[1-(4-propylcyclohexyl)ethenyl]cyclohexane
SMILESC.C.C.C.C=C(C1CCC(CCC)CC1)C1CCC(CCC)CC1.CCC1CCC(CC2CCC(CC)CC2)CC1.CCCC1CCC(CC2CCC(CC)CC2)CC1
InChIInChI=1S/C20H36.C18H34.C17H32.4CH4/c1-4-6-17-8-12-19(13-9-17)16(3)20-14-10-18(7-5-2)11-15-20;1-3-5-16-8-12-18(13-9-16)14-17-10-6-15(4-2)7-11-17;1-3-14-5-9-16(10-6-14)13-17-11-7-15(4-2)8-12-17;;;;/h17-20H,3-15H2,1-2H3;15-18H,3-14H2,1-2H3;14-17H,3-13H2,1-2H3;4*1H4
InChIKeyGUZXKGYQQGFBMH-UHFFFAOYSA-N
MW827.59 g/mol
LogP21.31
Rot. Bonds15

About 1-ethyl-4-[(4-ethylcyclohexyl)methyl]cyclohexane;1-ethyl-4-[(4-propylcyclohexyl)methyl]cyclohexane;methane;1-propyl-4-[1-(4-propylcyclohexyl)ethenyl]cyclohexane

1-ethyl-4-[(4-ethylcyclohexyl)methyl]cyclohexane;1-ethyl-4-[(4-propylcyclohexyl)methyl]cyclohexane;methane;1-propyl-4-[1-(4-propylcyclohexyl)ethenyl]cyclohexane (PubChem CID 158374366) has the molecular formula C59H118 and a molecular weight of 827.59 g/mol. Its IUPAC name is 1-ethyl-4-[(4-ethylcyclohexyl)methyl]cyclohexane;1-ethyl-4-[(4-propylcyclohexyl)methyl]cyclohexane;methane;1-propyl-4-[1-(4-propylcyclohexyl)ethenyl]cyclohexane.

Molecular Properties

Compound Name1-ethyl-4-[(4-ethylcyclohexyl)methyl]cyclohexane;1-ethyl-4-[(4-propylcyclohexyl)methyl]cyclohexane;methane;1-propyl-4-[1-(4-propylcyclohexyl)ethenyl]cyclohexane
PubChem CID158374366
Molecular FormulaC59H118
Molecular Weight827.59 g/mol
Exact Mass826.92
IUPAC Name1-ethyl-4-[(4-ethylcyclohexyl)methyl]cyclohexane;1-ethyl-4-[(4-propylcyclohexyl)methyl]cyclohexane;methane;1-propyl-4-[1-(4-propylcyclohexyl)ethenyl]cyclohexane
SMILESC.C.C.C.C=C(C1CCC(CCC)CC1)C1CCC(CCC)CC1.CCC1CCC(CC2CCC(CC)CC2)CC1.CCCC1CCC(CC2CCC(CC)CC2)CC1
InChIInChI=1S/C20H36.C18H34.C17H32.4CH4/c1-4-6-17-8-12-19(13-9-17)16(3)20-14-10-18(7-5-2)11-15-20;1-3-5-16-8-12-18(13-9-16)14-17-10-6-15(4-2)7-11-17;1-3-14-5-9-16(10-6-14)13-17-11-7-15(4-2)8-12-17;;;;/h17-20H,3-15H2,1-2H3;15-18H,3-14H2,1-2H3;14-17H,3-13H2,1-2H3;4*1H4
InChIKeyGUZXKGYQQGFBMH-UHFFFAOYSA-N
XLogP21.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.59
LogP ≤ 521.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(4-ethylcyclohexyl)methyl]cyclohexane;1-ethyl-4-[(4-propylcyclohexyl)methyl]cyclohexane;methane;1-propyl-4-[1-(4-propylcyclohexyl)ethenyl]cyclohexane?
The IUPAC name of 1-ethyl-4-[(4-ethylcyclohexyl)methyl]cyclohexane;1-ethyl-4-[(4-propylcyclohexyl)methyl]cyclohexane;methane;1-propyl-4-[1-(4-propylcyclohexyl)ethenyl]cyclohexane (CID 158374366) is 1-ethyl-4-[(4-ethylcyclohexyl)methyl]cyclohexane;1-ethyl-4-[(4-propylcyclohexyl)methyl]cyclohexane;methane;1-propyl-4-[1-(4-propylcyclohexyl)ethenyl]cyclohexane.
What is the SMILES notation for 1-ethyl-4-[(4-ethylcyclohexyl)methyl]cyclohexane;1-ethyl-4-[(4-propylcyclohexyl)methyl]cyclohexane;methane;1-propyl-4-[1-(4-propylcyclohexyl)ethenyl]cyclohexane?
The canonical SMILES for 1-ethyl-4-[(4-ethylcyclohexyl)methyl]cyclohexane;1-ethyl-4-[(4-propylcyclohexyl)methyl]cyclohexane;methane;1-propyl-4-[1-(4-propylcyclohexyl)ethenyl]cyclohexane is C.C.C.C.C=C(C1CCC(CCC)CC1)C1CCC(CCC)CC1.CCC1CCC(CC2CCC(CC)CC2)CC1.CCCC1CCC(CC2CCC(CC)CC2)CC1.
What is the InChIKey of 1-ethyl-4-[(4-ethylcyclohexyl)methyl]cyclohexane;1-ethyl-4-[(4-propylcyclohexyl)methyl]cyclohexane;methane;1-propyl-4-[1-(4-propylcyclohexyl)ethenyl]cyclohexane?
The InChIKey is GUZXKGYQQGFBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36.C18H34.C17H32.4CH4/c1-4-6-17-8-12-19(13-9-17)16(3)20-14-10-18(7-5-2)11-15-20;1-3-5-16-8-12-18(13-9-16)14-17-10-6-15(4-2)7-11-17;1-3-14-5-9-16(10-6-14)13-17-11-7-15(4-2)8-12-17;;;;/h17-20H,3-15H2,1-2H3;15-18H,3-14H2,1-2H3;14-17H,3-13H2,1-2H3;4*1H4.
What are the key properties of 1-ethyl-4-[(4-ethylcyclohexyl)methyl]cyclohexane;1-ethyl-4-[(4-propylcyclohexyl)methyl]cyclohexane;methane;1-propyl-4-[1-(4-propylcyclohexyl)ethenyl]cyclohexane?
1-ethyl-4-[(4-ethylcyclohexyl)methyl]cyclohexane;1-ethyl-4-[(4-propylcyclohexyl)methyl]cyclohexane;methane;1-propyl-4-[1-(4-propylcyclohexyl)ethenyl]cyclohexane has a molecular weight of 827.59 g/mol, XLogP of 21.31, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(4-ethylcyclohexyl)methyl]cyclohexane;1-ethyl-4-[(4-propylcyclohexyl)methyl]cyclohexane;methane;1-propyl-4-[1-(4-propylcyclohexyl)ethenyl]cyclohexane is sourced from PubChem (CID 158374366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).