1-(3-ethyl-7-hydroxy-3-bicyclo[3.3.1]nonanyl)-3-methylbut-3-en-2-one

C16H26O2 — CID 89222276

IUPAC1-(3-ethyl-7-hydroxy-3-bicyclo[3.3.1]nonanyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CC1(CC)CC2CC(O)CC(C2)C1
InChIInChI=1S/C16H26O2/c1-4-16(10-15(18)11(2)3)8-12-5-13(9-16)7-14(17)6-12/h12-14,17H,2,4-10H2,1,3H3
InChIKeyIHAXJYSMJGPYIJ-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.49
Rot. Bonds4

About 1-(3-ethyl-7-hydroxy-3-bicyclo[3.3.1]nonanyl)-3-methylbut-3-en-2-one

1-(3-ethyl-7-hydroxy-3-bicyclo[3.3.1]nonanyl)-3-methylbut-3-en-2-one (PubChem CID 89222276) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-(3-ethyl-7-hydroxy-3-bicyclo[3.3.1]nonanyl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(3-ethyl-7-hydroxy-3-bicyclo[3.3.1]nonanyl)-3-methylbut-3-en-2-one
PubChem CID89222276
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-(3-ethyl-7-hydroxy-3-bicyclo[3.3.1]nonanyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CC1(CC)CC2CC(O)CC(C2)C1
InChIInChI=1S/C16H26O2/c1-4-16(10-15(18)11(2)3)8-12-5-13(9-16)7-14(17)6-12/h12-14,17H,2,4-10H2,1,3H3
InChIKeyIHAXJYSMJGPYIJ-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-7-hydroxy-3-bicyclo[3.3.1]nonanyl)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(3-ethyl-7-hydroxy-3-bicyclo[3.3.1]nonanyl)-3-methylbut-3-en-2-one (CID 89222276) is 1-(3-ethyl-7-hydroxy-3-bicyclo[3.3.1]nonanyl)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(3-ethyl-7-hydroxy-3-bicyclo[3.3.1]nonanyl)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(3-ethyl-7-hydroxy-3-bicyclo[3.3.1]nonanyl)-3-methylbut-3-en-2-one is C=C(C)C(=O)CC1(CC)CC2CC(O)CC(C2)C1.
What is the InChIKey of 1-(3-ethyl-7-hydroxy-3-bicyclo[3.3.1]nonanyl)-3-methylbut-3-en-2-one?
The InChIKey is IHAXJYSMJGPYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-4-16(10-15(18)11(2)3)8-12-5-13(9-16)7-14(17)6-12/h12-14,17H,2,4-10H2,1,3H3.
What are the key properties of 1-(3-ethyl-7-hydroxy-3-bicyclo[3.3.1]nonanyl)-3-methylbut-3-en-2-one?
1-(3-ethyl-7-hydroxy-3-bicyclo[3.3.1]nonanyl)-3-methylbut-3-en-2-one has a molecular weight of 250.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-7-hydroxy-3-bicyclo[3.3.1]nonanyl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 89222276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).