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

C16H28O2 — CID 123620113

IUPAC3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene
SMILESCC1CCC(COC(C)OC2C=CCCC2)CC1
InChIInChI=1S/C16H28O2/c1-13-8-10-15(11-9-13)12-17-14(2)18-16-6-4-3-5-7-16/h4,6,13-16H,3,5,7-12H2,1-2H3
InChIKeyBBCSQFLPCNCNKE-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.30
Rot. Bonds5

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

3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene (PubChem CID 123620113) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene.

Molecular Properties

Compound Name3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene
PubChem CID123620113
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene
SMILESCC1CCC(COC(C)OC2C=CCCC2)CC1
InChIInChI=1S/C16H28O2/c1-13-8-10-15(11-9-13)12-17-14(2)18-16-6-4-3-5-7-16/h4,6,13-16H,3,5,7-12H2,1-2H3
InChIKeyBBCSQFLPCNCNKE-UHFFFAOYSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.30
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 3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene?
The IUPAC name of 3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene (CID 123620113) is 3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene.
What is the SMILES notation for 3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene?
The canonical SMILES for 3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene is CC1CCC(COC(C)OC2C=CCCC2)CC1.
What is the InChIKey of 3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene?
The InChIKey is BBCSQFLPCNCNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-13-8-10-15(11-9-13)12-17-14(2)18-16-6-4-3-5-7-16/h4,6,13-16H,3,5,7-12H2,1-2H3.
What are the key properties of 3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene?
3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene has a molecular weight of 252.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene is sourced from PubChem (CID 123620113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).