2-[(4-hydroxy-1-adamantyl)methyl]prop-2-enoic acid

C14H20O3 — CID 69415134

IUPAC2-[(4-hydroxy-1-adamantyl)methyl]prop-2-enoic acid
SMILESC=C(CC12CC3CC(C1)C(O)C(C3)C2)C(=O)O
InChIInChI=1S/C14H20O3/c1-8(13(16)17)4-14-5-9-2-10(6-14)12(15)11(3-9)7-14/h9-12,15H,1-7H2,(H,16,17)
InChIKeyNIFQFWXRUWOWES-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.20
Rot. Bonds3

About 2-[(4-hydroxy-1-adamantyl)methyl]prop-2-enoic acid

2-[(4-hydroxy-1-adamantyl)methyl]prop-2-enoic acid (PubChem CID 69415134) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[(4-hydroxy-1-adamantyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-1-adamantyl)methyl]prop-2-enoic acid
PubChem CID69415134
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-[(4-hydroxy-1-adamantyl)methyl]prop-2-enoic acid
SMILESC=C(CC12CC3CC(C1)C(O)C(C3)C2)C(=O)O
InChIInChI=1S/C14H20O3/c1-8(13(16)17)4-14-5-9-2-10(6-14)12(15)11(3-9)7-14/h9-12,15H,1-7H2,(H,16,17)
InChIKeyNIFQFWXRUWOWES-UHFFFAOYSA-N
XLogP2.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.20
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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Related Compounds

2-(1-adamantylmethyl)prop-2-eneperoxoic acid
CID 140560272
(4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate
CID 59229073
2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride
CID 160909108
2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid
CID 134283618
5-(2-aminopropyl)adamantan-2-ol
CID 516159
1-(4-hydroxy-1-adamantyl)ethanone
CID 14147100
methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate
CID 101073433
2-[[2-(1-adamantyl)acetyl]-methylamino]acetic acid
CID 43169963
5-(1-adamantyl)adamantan-2-ol
CID 68898703
1-(1-adamantyl)propan-2-one;methane
CID 157057031
4-(1-adamantyl)-2-methylidenepentanoic acid
CID 66657473
5-bromoadamantan-2-ol
CID 12660030

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-1-adamantyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(4-hydroxy-1-adamantyl)methyl]prop-2-enoic acid (CID 69415134) is 2-[(4-hydroxy-1-adamantyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4-hydroxy-1-adamantyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4-hydroxy-1-adamantyl)methyl]prop-2-enoic acid is C=C(CC12CC3CC(C1)C(O)C(C3)C2)C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-1-adamantyl)methyl]prop-2-enoic acid?
The InChIKey is NIFQFWXRUWOWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-8(13(16)17)4-14-5-9-2-10(6-14)12(15)11(3-9)7-14/h9-12,15H,1-7H2,(H,16,17).
What are the key properties of 2-[(4-hydroxy-1-adamantyl)methyl]prop-2-enoic acid?
2-[(4-hydroxy-1-adamantyl)methyl]prop-2-enoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-1-adamantyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 69415134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).