1-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)oxy]-2,4-dimethyl-2-propan-2-ylpentan-1-ol

C21H40O2 — CID 91218087

IUPAC1-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)oxy]-2,4-dimethyl-2-propan-2-ylpentan-1-ol
SMILESCCC1(OC(O)C(C)(CC(C)C)C(C)C)CC2CCCC(C2)C1
InChIInChI=1S/C21H40O2/c1-7-21(13-17-9-8-10-18(11-17)14-21)23-19(22)20(6,16(4)5)12-15(2)3/h15-19,22H,7-14H2,1-6H3
InChIKeySGTHAIQQRKOBAX-UHFFFAOYSA-N
MW324.55 g/mol
LogP5.78
Rot. Bonds7

About 1-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)oxy]-2,4-dimethyl-2-propan-2-ylpentan-1-ol

1-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)oxy]-2,4-dimethyl-2-propan-2-ylpentan-1-ol (PubChem CID 91218087) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 1-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)oxy]-2,4-dimethyl-2-propan-2-ylpentan-1-ol.

Molecular Properties

Compound Name1-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)oxy]-2,4-dimethyl-2-propan-2-ylpentan-1-ol
PubChem CID91218087
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name1-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)oxy]-2,4-dimethyl-2-propan-2-ylpentan-1-ol
SMILESCCC1(OC(O)C(C)(CC(C)C)C(C)C)CC2CCCC(C2)C1
InChIInChI=1S/C21H40O2/c1-7-21(13-17-9-8-10-18(11-17)14-21)23-19(22)20(6,16(4)5)12-15(2)3/h15-19,22H,7-14H2,1-6H3
InChIKeySGTHAIQQRKOBAX-UHFFFAOYSA-N
XLogP5.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)oxy]-2,4-dimethyl-2-propan-2-ylpentan-1-ol?
The IUPAC name of 1-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)oxy]-2,4-dimethyl-2-propan-2-ylpentan-1-ol (CID 91218087) is 1-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)oxy]-2,4-dimethyl-2-propan-2-ylpentan-1-ol.
What is the SMILES notation for 1-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)oxy]-2,4-dimethyl-2-propan-2-ylpentan-1-ol?
The canonical SMILES for 1-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)oxy]-2,4-dimethyl-2-propan-2-ylpentan-1-ol is CCC1(OC(O)C(C)(CC(C)C)C(C)C)CC2CCCC(C2)C1.
What is the InChIKey of 1-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)oxy]-2,4-dimethyl-2-propan-2-ylpentan-1-ol?
The InChIKey is SGTHAIQQRKOBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-7-21(13-17-9-8-10-18(11-17)14-21)23-19(22)20(6,16(4)5)12-15(2)3/h15-19,22H,7-14H2,1-6H3.
What are the key properties of 1-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)oxy]-2,4-dimethyl-2-propan-2-ylpentan-1-ol?
1-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)oxy]-2,4-dimethyl-2-propan-2-ylpentan-1-ol has a molecular weight of 324.55 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)oxy]-2,4-dimethyl-2-propan-2-ylpentan-1-ol is sourced from PubChem (CID 91218087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).