3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate

C14H19O3- — CID 131731369

IUPAC3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate
SMILESCC(=CC12CC3CC(CC(O)(C3)C1)C2)C(=O)[O-]
InChIInChI=1S/C14H20O3/c1-9(12(15)16)3-13-4-10-2-11(5-13)7-14(17,6-10)8-13/h3,10-11,17H,2,4-8H2,1H3,(H,15,16)/p-1
InChIKeySRIHRICJBRJJDQ-UHFFFAOYSA-M
MW235.30 g/mol
LogP1.01
Rot. Bonds2

About 3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate

3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate (PubChem CID 131731369) has the molecular formula C14H19O3- and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate
PubChem CID131731369
Molecular FormulaC14H19O3-
Molecular Weight235.30 g/mol
Exact Mass235.13
IUPAC Name3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate
SMILESCC(=CC12CC3CC(CC(O)(C3)C1)C2)C(=O)[O-]
InChIInChI=1S/C14H20O3/c1-9(12(15)16)3-13-4-10-2-11(5-13)7-14(17,6-10)8-13/h3,10-11,17H,2,4-8H2,1H3,(H,15,16)/p-1
InChIKeySRIHRICJBRJJDQ-UHFFFAOYSA-M
XLogP1.01
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate
CID 23198232
(E)-2-methyl-3-(2-methyl-2-adamantyl)prop-2-enoate
CID 73425554
methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate
CID 57482899
3-(1-adamantyl)-2-methylprop-2-enoyl fluoride
CID 173012408
adamantane-1,3-diol;2-methylprop-2-enoic acid
CID 53445274
3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid
CID 68786296
3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid
CID 87360864
N-(3-hydroxy-1-adamantyl)acetamide
CID 2842792
N-[(5S,7S)-3-hydroxy-1-adamantyl]acetamide
CID 98051722
3-(3-hydroxy-1-adamantyl)adamantan-1-ol
CID 14984938
3-[(3-hydroxy-1-adamantyl)amino]butan-2-one
CID 118500804
acetaldehyde;adamantan-1-ol
CID 175101814

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate?
The IUPAC name of 3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate (CID 131731369) is 3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate.
What is the SMILES notation for 3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate?
The canonical SMILES for 3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate is CC(=CC12CC3CC(CC(O)(C3)C1)C2)C(=O)[O-].
What is the InChIKey of 3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate?
The InChIKey is SRIHRICJBRJJDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20O3/c1-9(12(15)16)3-13-4-10-2-11(5-13)7-14(17,6-10)8-13/h3,10-11,17H,2,4-8H2,1H3,(H,15,16)/p-1.
What are the key properties of 3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate?
3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate has a molecular weight of 235.30 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate is sourced from PubChem (CID 131731369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).