2-(1-adamantyl)-3-hydroxyprop-2-enoic acid

C13H18O3 — CID 67249998

IUPAC2-(1-adamantyl)-3-hydroxyprop-2-enoic acid
SMILESO=C(O)C(=CO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18O3/c14-7-11(12(15)16)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10,14H,1-6H2,(H,15,16)
InChIKeyJPIPJJYYJIDPKN-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.73
Rot. Bonds2

About 2-(1-adamantyl)-3-hydroxyprop-2-enoic acid

2-(1-adamantyl)-3-hydroxyprop-2-enoic acid (PubChem CID 67249998) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-(1-adamantyl)-3-hydroxyprop-2-enoic acid.

Molecular Properties

Compound Name2-(1-adamantyl)-3-hydroxyprop-2-enoic acid
PubChem CID67249998
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-(1-adamantyl)-3-hydroxyprop-2-enoic acid
SMILESO=C(O)C(=CO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18O3/c14-7-11(12(15)16)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10,14H,1-6H2,(H,15,16)
InChIKeyJPIPJJYYJIDPKN-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
acetic acid;adamantane-1-carboxylic acid
CID 67530595
1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone
CID 10929489
adamantane-1-carboxamide
CID 21686
(Z)-1,3-bis(1-adamantyl)-3-hydroxy-2-methylprop-2-en-1-one
CID 156675738
2-(3-ethyl-1-adamantyl)but-2-enoic acid
CID 91007804
1-(1-adamantyl)-2-methylprop-2-en-1-one
CID 67607526
tetrakis(adamantane-1-carboxylate);hafnium(4+)
CID 158683841
tetrakis(adamantane-1-carboxylate);zirconium(4+)
CID 173130566
bicyclo[3.1.1]heptane-3,3-dicarboxylic acid
CID 71366048
1-(1-adamantyl)-2,2-dihydroxyethanone
CID 15174047

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-3-hydroxyprop-2-enoic acid?
The IUPAC name of 2-(1-adamantyl)-3-hydroxyprop-2-enoic acid (CID 67249998) is 2-(1-adamantyl)-3-hydroxyprop-2-enoic acid.
What is the SMILES notation for 2-(1-adamantyl)-3-hydroxyprop-2-enoic acid?
The canonical SMILES for 2-(1-adamantyl)-3-hydroxyprop-2-enoic acid is O=C(O)C(=CO)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-3-hydroxyprop-2-enoic acid?
The InChIKey is JPIPJJYYJIDPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c14-7-11(12(15)16)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10,14H,1-6H2,(H,15,16).
What are the key properties of 2-(1-adamantyl)-3-hydroxyprop-2-enoic acid?
2-(1-adamantyl)-3-hydroxyprop-2-enoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-3-hydroxyprop-2-enoic acid is sourced from PubChem (CID 67249998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).