3-[2-(3,5-dihydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one

C18H28O4 — CID 141244279

IUPAC3-[2-(3,5-dihydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one
SMILESC=C(OC(C)(CC)C12CC3CC(O)(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C18H28O4/c1-5-15(4,22-13(3)12(2)19)16-6-14-7-17(20,9-16)11-18(21,8-14)10-16/h14,20-21H,3,5-11H2,1-2,4H3
InChIKeyCBUAPONNALFMDL-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.72
Rot. Bonds5

About 3-[2-(3,5-dihydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one

3-[2-(3,5-dihydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one (PubChem CID 141244279) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-[2-(3,5-dihydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one.

Molecular Properties

Compound Name3-[2-(3,5-dihydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one
PubChem CID141244279
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name3-[2-(3,5-dihydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one
SMILESC=C(OC(C)(CC)C12CC3CC(O)(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C18H28O4/c1-5-15(4,22-13(3)12(2)19)16-6-14-7-17(20,9-16)11-18(21,8-14)10-16/h14,20-21H,3,5-11H2,1-2,4H3
InChIKeyCBUAPONNALFMDL-UHFFFAOYSA-N
XLogP2.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.72
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-Hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
CID 141244280
3-[2-(3,5-Dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
CID 141244281
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)butan-2-yloxy]but-3-en-2-one?
The IUPAC name of 3-[2-(3,5-dihydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one (CID 141244279) is 3-[2-(3,5-dihydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one.
What is the SMILES notation for 3-[2-(3,5-dihydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one?
The canonical SMILES for 3-[2-(3,5-dihydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one is C=C(OC(C)(CC)C12CC3CC(O)(CC(O)(C3)C1)C2)C(C)=O.
What is the InChIKey of 3-[2-(3,5-dihydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one?
The InChIKey is CBUAPONNALFMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-5-15(4,22-13(3)12(2)19)16-6-14-7-17(20,9-16)11-18(21,8-14)10-16/h14,20-21H,3,5-11H2,1-2,4H3.
What are the key properties of 3-[2-(3,5-dihydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one?
3-[2-(3,5-dihydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one has a molecular weight of 308.42 g/mol, XLogP of 2.72, 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)butan-2-yloxy]but-3-en-2-one is sourced from PubChem (CID 141244279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).