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

C17H26O4 — CID 141244294

IUPAC3-[2-(3,5-dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one
SMILESC=C(OC(C)(C)C12CC3CC(O)(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C17H26O4/c1-11(18)12(2)21-14(3,4)15-5-13-6-16(19,8-15)10-17(20,7-13)9-15/h13,19-20H,2,5-10H2,1,3-4H3
InChIKeyVCKBKIZWMBCWEP-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.33
Rot. Bonds4

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

3-[2-(3,5-dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one (PubChem CID 141244294) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-[2-(3,5-dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one.

Molecular Properties

Compound Name3-[2-(3,5-dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one
PubChem CID141244294
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name3-[2-(3,5-dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one
SMILESC=C(OC(C)(C)C12CC3CC(O)(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C17H26O4/c1-11(18)12(2)21-14(3,4)15-5-13-6-16(19,8-15)10-17(20,7-13)9-15/h13,19-20H,2,5-10H2,1,3-4H3
InChIKeyVCKBKIZWMBCWEP-UHFFFAOYSA-N
XLogP2.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.33
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-[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-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)propan-2-yloxy]but-3-en-2-one?
The IUPAC name of 3-[2-(3,5-dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one (CID 141244294) is 3-[2-(3,5-dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one.
What is the SMILES notation for 3-[2-(3,5-dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one?
The canonical SMILES for 3-[2-(3,5-dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one is C=C(OC(C)(C)C12CC3CC(O)(CC(O)(C3)C1)C2)C(C)=O.
What is the InChIKey of 3-[2-(3,5-dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one?
The InChIKey is VCKBKIZWMBCWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-11(18)12(2)21-14(3,4)15-5-13-6-16(19,8-15)10-17(20,7-13)9-15/h13,19-20H,2,5-10H2,1,3-4H3.
What are the key properties of 3-[2-(3,5-dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one?
3-[2-(3,5-dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one has a molecular weight of 294.39 g/mol, XLogP of 2.33, 4 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)propan-2-yloxy]but-3-en-2-one is sourced from PubChem (CID 141244294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).