2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol

C26H46O4 — CID 163996476

IUPAC2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol
SMILESCC(C)CC(C)(C(C)C)C(O)OC12CC3CC(CC(C3)C(OC3CCCCO3)C1)C2
InChIInChI=1S/C26H46O4/c1-17(2)13-25(5,18(3)4)24(27)30-26-14-19-10-20(15-26)12-21(11-19)22(16-26)29-23-8-6-7-9-28-23/h17-24,27H,6-16H2,1-5H3
InChIKeyUFCWMEHDUKMMEW-UHFFFAOYSA-N
MW422.65 g/mol
LogP5.91
Rot. Bonds8

About 2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol

2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol (PubChem CID 163996476) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is 2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol.

Molecular Properties

Compound Name2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol
PubChem CID163996476
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol
SMILESCC(C)CC(C)(C(C)C)C(O)OC12CC3CC(CC(C3)C(OC3CCCCO3)C1)C2
InChIInChI=1S/C26H46O4/c1-17(2)13-25(5,18(3)4)24(27)30-26-14-19-10-20(15-26)12-21(11-19)22(16-26)29-23-8-6-7-9-28-23/h17-24,27H,6-16H2,1-5H3
InChIKeyUFCWMEHDUKMMEW-UHFFFAOYSA-N
XLogP5.91
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol with MolForge

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Related Compounds

1-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)oxy]-2,4-dimethyl-2-propan-2-ylpentan-1-ol
CID 91218087
(2S)-2-(2-methylpropyl)-3-(oxan-2-yloxy)-5-oxopyrrolidine-1-carboxylic acid
CID 67946379
1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone
CID 122498939
2-(2,3,3-trimethylbutoxy)oxane
CID 145356481
[2-methyl-1-[(1R,3R,4R)-3-methyl-4-(oxan-2-yloxy)cyclopentyl]propan-2-yl] acetate
CID 163849586
2-[[5-(1,1,2,2-tetrafluoropropyl)-2-bicyclo[2.2.1]heptanyl]oxy]oxane
CID 89136997
trans-(1R,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 124784404
cis-(1S,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 86316698
[3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 123383903
2-(1-adamantylperoxy)oxolane
CID 71456972
(2S)-2-(oxan-2-yloxy)pentan-3-ol
CID 89265028
(1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile
CID 175717671

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol?
The IUPAC name of 2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol (CID 163996476) is 2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol.
What is the SMILES notation for 2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol?
The canonical SMILES for 2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol is CC(C)CC(C)(C(C)C)C(O)OC12CC3CC(CC(C3)C(OC3CCCCO3)C1)C2.
What is the InChIKey of 2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol?
The InChIKey is UFCWMEHDUKMMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-17(2)13-25(5,18(3)4)24(27)30-26-14-19-10-20(15-26)12-21(11-19)22(16-26)29-23-8-6-7-9-28-23/h17-24,27H,6-16H2,1-5H3.
What are the key properties of 2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol?
2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol has a molecular weight of 422.65 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-[[5-(oxan-2-yloxy)-3-tricyclo[4.3.1.13,8]undecanyl]oxy]-2-propan-2-ylpentan-1-ol is sourced from PubChem (CID 163996476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).