3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol

C18H23FO2 — CID 114341902

IUPAC3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESCC1(C)CCC(OCc2cc(F)cc(C#CCO)c2)CC1
InChIInChI=1S/C18H23FO2/c1-18(2)7-5-17(6-8-18)21-13-15-10-14(4-3-9-20)11-16(19)12-15/h10-12,17,20H,5-9,13H2,1-2H3
InChIKeyKIWVSZOSTRMLKZ-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.65
Rot. Bonds3

About 3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol

3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol (PubChem CID 114341902) has the molecular formula C18H23FO2 and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol
PubChem CID114341902
Molecular FormulaC18H23FO2
Molecular Weight290.38 g/mol
Exact Mass290.17
IUPAC Name3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESCC1(C)CCC(OCc2cc(F)cc(C#CCO)c2)CC1
InChIInChI=1S/C18H23FO2/c1-18(2)7-5-17(6-8-18)21-13-15-10-14(4-3-9-20)11-16(19)12-15/h10-12,17,20H,5-9,13H2,1-2H3
InChIKeyKIWVSZOSTRMLKZ-UHFFFAOYSA-N
XLogP3.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol (CID 114341902) is 3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol is CC1(C)CCC(OCc2cc(F)cc(C#CCO)c2)CC1.
What is the InChIKey of 3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is KIWVSZOSTRMLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FO2/c1-18(2)7-5-17(6-8-18)21-13-15-10-14(4-3-9-20)11-16(19)12-15/h10-12,17,20H,5-9,13H2,1-2H3.
What are the key properties of 3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol?
3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 290.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114341902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).