3-[2-(3,5-dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one

C19H30O4 — CID 141244281

IUPAC3-[2-(3,5-dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
SMILESC=C(OC(C)(C(C)C)C12CC3CC(O)(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C19H30O4/c1-12(2)16(5,23-14(4)13(3)20)17-6-15-7-18(21,9-17)11-19(22,8-15)10-17/h12,15,21-22H,4,6-11H2,1-3,5H3
InChIKeyKUQFZBLKULOCDP-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.97
Rot. Bonds5

About 3-[2-(3,5-dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one

3-[2-(3,5-dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one (PubChem CID 141244281) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-[2-(3,5-dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one.

Molecular Properties

Compound Name3-[2-(3,5-dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
PubChem CID141244281
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name3-[2-(3,5-dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
SMILESC=C(OC(C)(C(C)C)C12CC3CC(O)(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C19H30O4/c1-12(2)16(5,23-14(4)13(3)20)17-6-15-7-18(21,9-17)11-19(22,8-15)10-17/h12,15,21-22H,4,6-11H2,1-3,5H3
InChIKeyKUQFZBLKULOCDP-UHFFFAOYSA-N
XLogP2.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-Hydroxy-1-adamantyl)oxy]but-3-en-2-one
CID 141073515
3-[(3,5-Dihydroxy-1-adamantyl)oxy]but-3-en-2-one
CID 141073518
3-[2-(3-Hydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one
CID 141243863
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-Hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
CID 141244280
3-[(3,5,7-Trihydroxy-1-adamantyl)oxy]but-3-en-2-one
CID 141244284
3-[2-(3,5-Dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one
CID 141244294
3-[2-(3-Hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one
CID 141244297
3-[3-(3-Hydroxy-1-adamantyl)pentoxy]but-3-en-2-one
CID 141244302
3-[(3-Ethyl-5-hydroxy-1-adamantyl)oxy]but-3-en-2-one
CID 141455411

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one?
The IUPAC name of 3-[2-(3,5-dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one (CID 141244281) is 3-[2-(3,5-dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one.
What is the SMILES notation for 3-[2-(3,5-dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one?
The canonical SMILES for 3-[2-(3,5-dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one is C=C(OC(C)(C(C)C)C12CC3CC(O)(CC(O)(C3)C1)C2)C(C)=O.
What is the InChIKey of 3-[2-(3,5-dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one?
The InChIKey is KUQFZBLKULOCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-12(2)16(5,23-14(4)13(3)20)17-6-15-7-18(21,9-17)11-19(22,8-15)10-17/h12,15,21-22H,4,6-11H2,1-3,5H3.
What are the key properties of 3-[2-(3,5-dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one?
3-[2-(3,5-dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one has a molecular weight of 322.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one is sourced from PubChem (CID 141244281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).