1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-4,4-dimethylpentan-2-ol

C16H30O2 — CID 116713452

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-4,4-dimethylpentan-2-ol
SMILESCCOC(C(O)CC1CC2CCC1C2)C(C)(C)C
InChIInChI=1S/C16H30O2/c1-5-18-15(16(2,3)4)14(17)10-13-9-11-6-7-12(13)8-11/h11-15,17H,5-10H2,1-4H3
InChIKeyAYUANRCLYGFPSB-UHFFFAOYSA-N
MW254.41 g/mol
LogP3.62
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-4,4-dimethylpentan-2-ol

1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-4,4-dimethylpentan-2-ol (PubChem CID 116713452) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-4,4-dimethylpentan-2-ol
PubChem CID116713452
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-4,4-dimethylpentan-2-ol
SMILESCCOC(C(O)CC1CC2CCC1C2)C(C)(C)C
InChIInChI=1S/C16H30O2/c1-5-18-15(16(2,3)4)14(17)10-13-9-11-6-7-12(13)8-11/h11-15,17H,5-10H2,1-4H3
InChIKeyAYUANRCLYGFPSB-UHFFFAOYSA-N
XLogP3.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-4,4-dimethylpentan-2-ol
CID 79558057
1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-3-methylbutan-2-amine
CID 116726349
1-(2-bicyclo[2.2.1]heptanyl)-3-(diethylamino)-3-methylbutan-2-ol
CID 79558433
2-(2-bicyclo[2.2.1]heptanylmethyl)-3,3-dimethylbutanoic acid
CID 83139469
1-(2-bicyclo[2.2.1]heptanyl)-3-(dimethylamino)-3-methylbutan-2-ol
CID 79558432
1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-3-methylpentan-2-amine
CID 116758629
[1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxypentan-2-yl]hydrazine
CID 105271229
1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-N-ethylpentan-2-amine
CID 116717001
2-(2-bicyclo[2.2.1]heptanyl)-1-cyclopropylethanol
CID 79557935
1-(2-bicyclo[2.2.1]heptanyl)-3-phenylbutan-2-ol
CID 79557822
1-(2-bicyclo[2.2.1]heptanyl)-3-(ethylamino)propan-2-ol
CID 79550552
1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-ol
CID 115779959

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-4,4-dimethylpentan-2-ol (CID 116713452) is 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-4,4-dimethylpentan-2-ol is CCOC(C(O)CC1CC2CCC1C2)C(C)(C)C.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-4,4-dimethylpentan-2-ol?
The InChIKey is AYUANRCLYGFPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-5-18-15(16(2,3)4)14(17)10-13-9-11-6-7-12(13)8-11/h11-15,17H,5-10H2,1-4H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-4,4-dimethylpentan-2-ol?
1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-4,4-dimethylpentan-2-ol has a molecular weight of 254.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxy-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 116713452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).