1-ethynyl-4-[(4-ethynylcyclohexyl)methoxymethyl]cyclohexane

C18H26O — CID 167529390

IUPAC1-ethynyl-4-[(4-ethynylcyclohexyl)methoxymethyl]cyclohexane
SMILESC#CC1CCC(COCC2CCC(C#C)CC2)CC1
InChIInChI=1S/C18H26O/c1-3-15-5-9-17(10-6-15)13-19-14-18-11-7-16(4-2)8-12-18/h1-2,15-18H,5-14H2
InChIKeyWBJMUYSJROMENX-UHFFFAOYSA-N
MW258.40 g/mol
LogP3.88
Rot. Bonds4

About 1-ethynyl-4-[(4-ethynylcyclohexyl)methoxymethyl]cyclohexane

1-ethynyl-4-[(4-ethynylcyclohexyl)methoxymethyl]cyclohexane (PubChem CID 167529390) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 1-ethynyl-4-[(4-ethynylcyclohexyl)methoxymethyl]cyclohexane.

Molecular Properties

Compound Name1-ethynyl-4-[(4-ethynylcyclohexyl)methoxymethyl]cyclohexane
PubChem CID167529390
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name1-ethynyl-4-[(4-ethynylcyclohexyl)methoxymethyl]cyclohexane
SMILESC#CC1CCC(COCC2CCC(C#C)CC2)CC1
InChIInChI=1S/C18H26O/c1-3-15-5-9-17(10-6-15)13-19-14-18-11-7-16(4-2)8-12-18/h1-2,15-18H,5-14H2
InChIKeyWBJMUYSJROMENX-UHFFFAOYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-[(4-ethynylcyclohexyl)methoxymethyl]cyclohexane?
The IUPAC name of 1-ethynyl-4-[(4-ethynylcyclohexyl)methoxymethyl]cyclohexane (CID 167529390) is 1-ethynyl-4-[(4-ethynylcyclohexyl)methoxymethyl]cyclohexane.
What is the SMILES notation for 1-ethynyl-4-[(4-ethynylcyclohexyl)methoxymethyl]cyclohexane?
The canonical SMILES for 1-ethynyl-4-[(4-ethynylcyclohexyl)methoxymethyl]cyclohexane is C#CC1CCC(COCC2CCC(C#C)CC2)CC1.
What is the InChIKey of 1-ethynyl-4-[(4-ethynylcyclohexyl)methoxymethyl]cyclohexane?
The InChIKey is WBJMUYSJROMENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-3-15-5-9-17(10-6-15)13-19-14-18-11-7-16(4-2)8-12-18/h1-2,15-18H,5-14H2.
What are the key properties of 1-ethynyl-4-[(4-ethynylcyclohexyl)methoxymethyl]cyclohexane?
1-ethynyl-4-[(4-ethynylcyclohexyl)methoxymethyl]cyclohexane has a molecular weight of 258.40 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-[(4-ethynylcyclohexyl)methoxymethyl]cyclohexane is sourced from PubChem (CID 167529390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).