1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one

C14H20O2 — CID 141040132

IUPAC1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one
SMILESC=CC(=O)C1(C)C2CC3CC(C2)CC1(O)C3
InChIInChI=1S/C14H20O2/c1-3-12(15)13(2)11-5-9-4-10(6-11)8-14(13,16)7-9/h3,9-11,16H,1,4-8H2,2H3
InChIKeyBSKPOMAJZDSUBF-UHFFFAOYSA-N
MW220.31 g/mol
LogP2.32
Rot. Bonds2

About 1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one

1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one (PubChem CID 141040132) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one
PubChem CID141040132
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one
SMILESC=CC(=O)C1(C)C2CC3CC(C2)CC1(O)C3
InChIInChI=1S/C14H20O2/c1-3-12(15)13(2)11-5-9-4-10(6-11)8-14(13,16)7-9/h3,9-11,16H,1,4-8H2,2H3
InChIKeyBSKPOMAJZDSUBF-UHFFFAOYSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one?
The IUPAC name of 1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one (CID 141040132) is 1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one?
The canonical SMILES for 1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one is C=CC(=O)C1(C)C2CC3CC(C2)CC1(O)C3.
What is the InChIKey of 1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one?
The InChIKey is BSKPOMAJZDSUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-12(15)13(2)11-5-9-4-10(6-11)8-14(13,16)7-9/h3,9-11,16H,1,4-8H2,2H3.
What are the key properties of 1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one?
1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one has a molecular weight of 220.31 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methyl-2-adamantyl)prop-2-en-1-one is sourced from PubChem (CID 141040132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).