2-(1-hydroxy-2-adamantyl)prop-2-enoic acid

C13H18O3 — CID 67249997

IUPAC2-(1-hydroxy-2-adamantyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1C2CC3CC(C2)CC1(O)C3
InChIInChI=1S/C13H18O3/c1-7(12(14)15)11-10-3-8-2-9(4-10)6-13(11,16)5-8/h8-11,16H,1-6H2,(H,14,15)
InChIKeyIPHMBKZWJIANQZ-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.81
Rot. Bonds2

About 2-(1-hydroxy-2-adamantyl)prop-2-enoic acid

2-(1-hydroxy-2-adamantyl)prop-2-enoic acid (PubChem CID 67249997) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-(1-hydroxy-2-adamantyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1-hydroxy-2-adamantyl)prop-2-enoic acid
PubChem CID67249997
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-(1-hydroxy-2-adamantyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1C2CC3CC(C2)CC1(O)C3
InChIInChI=1S/C13H18O3/c1-7(12(14)15)11-10-3-8-2-9(4-10)6-13(11,16)5-8/h8-11,16H,1-6H2,(H,14,15)
InChIKeyIPHMBKZWJIANQZ-UHFFFAOYSA-N
XLogP1.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.81
H-Bond Donors ≤ 52
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 2-(1-hydroxy-2-adamantyl)prop-2-enoic acid?
The IUPAC name of 2-(1-hydroxy-2-adamantyl)prop-2-enoic acid (CID 67249997) is 2-(1-hydroxy-2-adamantyl)prop-2-enoic acid.
What is the SMILES notation for 2-(1-hydroxy-2-adamantyl)prop-2-enoic acid?
The canonical SMILES for 2-(1-hydroxy-2-adamantyl)prop-2-enoic acid is C=C(C(=O)O)C1C2CC3CC(C2)CC1(O)C3.
What is the InChIKey of 2-(1-hydroxy-2-adamantyl)prop-2-enoic acid?
The InChIKey is IPHMBKZWJIANQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-7(12(14)15)11-10-3-8-2-9(4-10)6-13(11,16)5-8/h8-11,16H,1-6H2,(H,14,15).
What are the key properties of 2-(1-hydroxy-2-adamantyl)prop-2-enoic acid?
2-(1-hydroxy-2-adamantyl)prop-2-enoic acid has a molecular weight of 222.28 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-adamantyl)prop-2-enoic acid is sourced from PubChem (CID 67249997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).