4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-8,9-dimethyltricyclo[5.2.1.02,6]decan-3-ol

C18H29F3O3 — CID 58621738

IUPAC4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-8,9-dimethyltricyclo[5.2.1.02,6]decan-3-ol
SMILESCCOCOC(C)(C1CC2C3CC(C(C)C3C)C2C1O)C(F)(F)F
InChIInChI=1S/C18H29F3O3/c1-5-23-8-24-17(4,18(19,20)21)14-7-13-11-6-12(10(3)9(11)2)15(13)16(14)22/h9-16,22H,5-8H2,1-4H3
InChIKeyHIWRYZZMDZNLNY-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.85
Rot. Bonds5

About 4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-8,9-dimethyltricyclo[5.2.1.02,6]decan-3-ol

4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-8,9-dimethyltricyclo[5.2.1.02,6]decan-3-ol (PubChem CID 58621738) has the molecular formula C18H29F3O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-8,9-dimethyltricyclo[5.2.1.02,6]decan-3-ol.

Molecular Properties

Compound Name4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-8,9-dimethyltricyclo[5.2.1.02,6]decan-3-ol
PubChem CID58621738
Molecular FormulaC18H29F3O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Name4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-8,9-dimethyltricyclo[5.2.1.02,6]decan-3-ol
SMILESCCOCOC(C)(C1CC2C3CC(C(C)C3C)C2C1O)C(F)(F)F
InChIInChI=1S/C18H29F3O3/c1-5-23-8-24-17(4,18(19,20)21)14-7-13-11-6-12(10(3)9(11)2)15(13)16(14)22/h9-16,22H,5-8H2,1-4H3
InChIKeyHIWRYZZMDZNLNY-UHFFFAOYSA-N
XLogP3.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-8,9-dimethyltricyclo[5.2.1.02,6]decan-3-ol?
The IUPAC name of 4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-8,9-dimethyltricyclo[5.2.1.02,6]decan-3-ol (CID 58621738) is 4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-8,9-dimethyltricyclo[5.2.1.02,6]decan-3-ol.
What is the SMILES notation for 4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-8,9-dimethyltricyclo[5.2.1.02,6]decan-3-ol?
The canonical SMILES for 4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-8,9-dimethyltricyclo[5.2.1.02,6]decan-3-ol is CCOCOC(C)(C1CC2C3CC(C(C)C3C)C2C1O)C(F)(F)F.
What is the InChIKey of 4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-8,9-dimethyltricyclo[5.2.1.02,6]decan-3-ol?
The InChIKey is HIWRYZZMDZNLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O3/c1-5-23-8-24-17(4,18(19,20)21)14-7-13-11-6-12(10(3)9(11)2)15(13)16(14)22/h9-16,22H,5-8H2,1-4H3.
What are the key properties of 4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-8,9-dimethyltricyclo[5.2.1.02,6]decan-3-ol?
4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-8,9-dimethyltricyclo[5.2.1.02,6]decan-3-ol has a molecular weight of 350.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-8,9-dimethyltricyclo[5.2.1.02,6]decan-3-ol is sourced from PubChem (CID 58621738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).