3-[2-(3-hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one

C18H28O3 — CID 141244297

IUPAC3-[2-(3-hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one
SMILESC=C(OC(C)(CC)C12CC3CC(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C18H28O3/c1-5-16(4,21-13(3)12(2)19)17-7-14-6-15(8-17)10-18(20,9-14)11-17/h14-15,20H,3,5-11H2,1-2,4H3
InChIKeyQRPCZGRDEQTZHX-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.61
Rot. Bonds5

About 3-[2-(3-hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one

3-[2-(3-hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one (PubChem CID 141244297) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-[2-(3-hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one.

Molecular Properties

Compound Name3-[2-(3-hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one
PubChem CID141244297
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name3-[2-(3-hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one
SMILESC=C(OC(C)(CC)C12CC3CC(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C18H28O3/c1-5-16(4,21-13(3)12(2)19)17-7-14-6-15(8-17)10-18(20,9-14)11-17/h14-15,20H,3,5-11H2,1-2,4H3
InChIKeyQRPCZGRDEQTZHX-UHFFFAOYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.61
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-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-[2-(3,5-Dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one
CID 141244294

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one?
The IUPAC name of 3-[2-(3-hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one (CID 141244297) is 3-[2-(3-hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one.
What is the SMILES notation for 3-[2-(3-hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one?
The canonical SMILES for 3-[2-(3-hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one is C=C(OC(C)(CC)C12CC3CC(CC(O)(C3)C1)C2)C(C)=O.
What is the InChIKey of 3-[2-(3-hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one?
The InChIKey is QRPCZGRDEQTZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-16(4,21-13(3)12(2)19)17-7-14-6-15(8-17)10-18(20,9-14)11-17/h14-15,20H,3,5-11H2,1-2,4H3.
What are the key properties of 3-[2-(3-hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one?
3-[2-(3-hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one has a molecular weight of 292.42 g/mol, XLogP of 3.61, 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)butan-2-yloxy]but-3-en-2-one is sourced from PubChem (CID 141244297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).