3-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one

C19H30O3 — CID 141244280

IUPAC3-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
SMILESC=C(OC(C)(C(C)C)C12CC3CC(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C19H30O3/c1-12(2)17(5,22-14(4)13(3)20)18-7-15-6-16(8-18)10-19(21,9-15)11-18/h12,15-16,21H,4,6-11H2,1-3,5H3
InChIKeyFPFFFZNUTVQOJX-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.85
Rot. Bonds5

About 3-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one

3-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one (PubChem CID 141244280) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one.

Molecular Properties

Compound Name3-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
PubChem CID141244280
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name3-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
SMILESC=C(OC(C)(C(C)C)C12CC3CC(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C19H30O3/c1-12(2)17(5,22-14(4)13(3)20)18-7-15-6-16(8-18)10-19(21,9-15)11-18/h12,15-16,21H,4,6-11H2,1-3,5H3
InChIKeyFPFFFZNUTVQOJX-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-Adamantyloxy)but-3-en-2-one
CID 71776034
3-[(3-Hydroxy-1-adamantyl)oxy]but-3-en-2-one
CID 141073515
3-[3-(1-Adamantyl)pentoxy]but-3-en-2-one
CID 141167645
3-[2-(1-Adamantyl)propan-2-yloxy]but-3-en-2-one
CID 141167657
3-[2-(3-Hydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one
CID 141243863
3-[2-(1-Adamantyl)butan-2-yloxy]but-3-en-2-one
CID 141243878
3-[3-(3,5-Dihydroxy-1-adamantyl)pentoxy]but-3-en-2-one
CID 141244261
3-[(3-Hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one
CID 141244273
3-[2-(3,5-Dihydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one
CID 141244279
3-[2-(3,5-Dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
CID 141244281
3-[2-(3,5-Dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one
CID 141244294
3-[2-(1-Adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
CID 141244295

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one?
The IUPAC name of 3-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one (CID 141244280) is 3-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one.
What is the SMILES notation for 3-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one?
The canonical SMILES for 3-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one is C=C(OC(C)(C(C)C)C12CC3CC(CC(O)(C3)C1)C2)C(C)=O.
What is the InChIKey of 3-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one?
The InChIKey is FPFFFZNUTVQOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-12(2)17(5,22-14(4)13(3)20)18-7-15-6-16(8-18)10-19(21,9-15)11-18/h12,15-16,21H,4,6-11H2,1-3,5H3.
What are the key properties of 3-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one?
3-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one has a molecular weight of 306.45 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 3-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one is sourced from PubChem (CID 141244280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).