2-methyl-1-(3-methylbutyl)-3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene

C22H40O2 — CID 123467571

IUPAC2-methyl-1-(3-methylbutyl)-3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene
SMILESCC1=C(CCC(C)C)CCCC1OC(C)OCC1CCC(C)CC1
InChIInChI=1S/C22H40O2/c1-16(2)9-14-21-7-6-8-22(18(21)4)24-19(5)23-15-20-12-10-17(3)11-13-20/h16-17,19-20,22H,6-15H2,1-5H3
InChIKeyPUNGLCSMXYJWGY-UHFFFAOYSA-N
MW336.56 g/mol
LogP6.50
Rot. Bonds8

About 2-methyl-1-(3-methylbutyl)-3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene

2-methyl-1-(3-methylbutyl)-3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene (PubChem CID 123467571) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene
PubChem CID123467571
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name2-methyl-1-(3-methylbutyl)-3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene
SMILESCC1=C(CCC(C)C)CCCC1OC(C)OCC1CCC(C)CC1
InChIInChI=1S/C22H40O2/c1-16(2)9-14-21-7-6-8-22(18(21)4)24-19(5)23-15-20-12-10-17(3)11-13-20/h16-17,19-20,22H,6-15H2,1-5H3
InChIKeyPUNGLCSMXYJWGY-UHFFFAOYSA-N
XLogP6.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene (CID 123467571) is 2-methyl-1-(3-methylbutyl)-3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene is CC1=C(CCC(C)C)CCCC1OC(C)OCC1CCC(C)CC1.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene?
The InChIKey is PUNGLCSMXYJWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-16(2)9-14-21-7-6-8-22(18(21)4)24-19(5)23-15-20-12-10-17(3)11-13-20/h16-17,19-20,22H,6-15H2,1-5H3.
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene?
2-methyl-1-(3-methylbutyl)-3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene has a molecular weight of 336.56 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene is sourced from PubChem (CID 123467571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).