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

C17H26O2 — CID 141167657

IUPAC3-[2-(1-adamantyl)propan-2-yloxy]but-3-en-2-one
SMILESC=C(OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(C)=O
InChIInChI=1S/C17H26O2/c1-11(18)12(2)19-16(3,4)17-8-13-5-14(9-17)7-15(6-13)10-17/h13-15H,2,5-10H2,1,3-4H3
InChIKeyGRWTYDRITRGMCC-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.10
Rot. Bonds4

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

3-[2-(1-adamantyl)propan-2-yloxy]but-3-en-2-one (PubChem CID 141167657) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)propan-2-yloxy]but-3-en-2-one.

Molecular Properties

Compound Name3-[2-(1-adamantyl)propan-2-yloxy]but-3-en-2-one
PubChem CID141167657
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name3-[2-(1-adamantyl)propan-2-yloxy]but-3-en-2-one
SMILESC=C(OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(C)=O
InChIInChI=1S/C17H26O2/c1-11(18)12(2)19-16(3,4)17-8-13-5-14(9-17)7-15(6-13)10-17/h13-15H,2,5-10H2,1,3-4H3
InChIKeyGRWTYDRITRGMCC-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(1-adamantyl)propan-2-yloxy]but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-Adamantyloxy)but-3-en-2-one
CID 71776034
3-[3-(1-Adamantyl)pentoxy]but-3-en-2-one
CID 141167645
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-[2-(3-Hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
CID 141244280
3-[2-(1-Adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
CID 141244295
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-1-adamantyl)oxy]but-3-en-2-one
CID 141455415
3-[(3,5-Dimethyl-1-adamantyl)oxy]but-3-en-2-one
CID 141455417

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantyl)propan-2-yloxy]but-3-en-2-one?
The IUPAC name of 3-[2-(1-adamantyl)propan-2-yloxy]but-3-en-2-one (CID 141167657) is 3-[2-(1-adamantyl)propan-2-yloxy]but-3-en-2-one.
What is the SMILES notation for 3-[2-(1-adamantyl)propan-2-yloxy]but-3-en-2-one?
The canonical SMILES for 3-[2-(1-adamantyl)propan-2-yloxy]but-3-en-2-one is C=C(OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(C)=O.
What is the InChIKey of 3-[2-(1-adamantyl)propan-2-yloxy]but-3-en-2-one?
The InChIKey is GRWTYDRITRGMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-11(18)12(2)19-16(3,4)17-8-13-5-14(9-17)7-15(6-13)10-17/h13-15H,2,5-10H2,1,3-4H3.
What are the key properties of 3-[2-(1-adamantyl)propan-2-yloxy]but-3-en-2-one?
3-[2-(1-adamantyl)propan-2-yloxy]but-3-en-2-one has a molecular weight of 262.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantyl)propan-2-yloxy]but-3-en-2-one is sourced from PubChem (CID 141167657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).