1-hydroxy-3-(2-methylprop-2-enoyl)adamantan-2-one

C14H18O3 — CID 68621549

IUPAC1-hydroxy-3-(2-methylprop-2-enoyl)adamantan-2-one
SMILESC=C(C)C(=O)C12CC3CC(CC(O)(C3)C1=O)C2
InChIInChI=1S/C14H18O3/c1-8(2)11(15)13-4-9-3-10(5-13)7-14(17,6-9)12(13)16/h9-10,17H,1,3-7H2,2H3
InChIKeyNNNXMNBPFHJNQI-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.64
Rot. Bonds2

About 1-hydroxy-3-(2-methylprop-2-enoyl)adamantan-2-one

1-hydroxy-3-(2-methylprop-2-enoyl)adamantan-2-one (PubChem CID 68621549) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-hydroxy-3-(2-methylprop-2-enoyl)adamantan-2-one.

Molecular Properties

Compound Name1-hydroxy-3-(2-methylprop-2-enoyl)adamantan-2-one
PubChem CID68621549
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-hydroxy-3-(2-methylprop-2-enoyl)adamantan-2-one
SMILESC=C(C)C(=O)C12CC3CC(CC(O)(C3)C1=O)C2
InChIInChI=1S/C14H18O3/c1-8(2)11(15)13-4-9-3-10(5-13)7-14(17,6-9)12(13)16/h9-10,17H,1,3-7H2,2H3
InChIKeyNNNXMNBPFHJNQI-UHFFFAOYSA-N
XLogP1.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-(2-methylprop-2-enoyl)adamantan-2-one?
The IUPAC name of 1-hydroxy-3-(2-methylprop-2-enoyl)adamantan-2-one (CID 68621549) is 1-hydroxy-3-(2-methylprop-2-enoyl)adamantan-2-one.
What is the SMILES notation for 1-hydroxy-3-(2-methylprop-2-enoyl)adamantan-2-one?
The canonical SMILES for 1-hydroxy-3-(2-methylprop-2-enoyl)adamantan-2-one is C=C(C)C(=O)C12CC3CC(CC(O)(C3)C1=O)C2.
What is the InChIKey of 1-hydroxy-3-(2-methylprop-2-enoyl)adamantan-2-one?
The InChIKey is NNNXMNBPFHJNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-8(2)11(15)13-4-9-3-10(5-13)7-14(17,6-9)12(13)16/h9-10,17H,1,3-7H2,2H3.
What are the key properties of 1-hydroxy-3-(2-methylprop-2-enoyl)adamantan-2-one?
1-hydroxy-3-(2-methylprop-2-enoyl)adamantan-2-one has a molecular weight of 234.29 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-(2-methylprop-2-enoyl)adamantan-2-one is sourced from PubChem (CID 68621549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).