4-(1-adamantyl)-2-methylbut-2-enoic acid

C15H22O2 — CID 67396319

IUPAC4-(1-adamantyl)-2-methylbut-2-enoic acid
SMILESCC(=CCC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C15H22O2/c1-10(14(16)17)2-3-15-7-11-4-12(8-15)6-13(5-11)9-15/h2,11-13H,3-9H2,1H3,(H,16,17)
InChIKeyXSLKXQUXOZBEOM-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.62
Rot. Bonds3

About 4-(1-adamantyl)-2-methylbut-2-enoic acid

4-(1-adamantyl)-2-methylbut-2-enoic acid (PubChem CID 67396319) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(1-adamantyl)-2-methylbut-2-enoic acid
PubChem CID67396319
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-(1-adamantyl)-2-methylbut-2-enoic acid
SMILESCC(=CCC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C15H22O2/c1-10(14(16)17)2-3-15-7-11-4-12(8-15)6-13(5-11)9-15/h2,11-13H,3-9H2,1H3,(H,16,17)
InChIKeyXSLKXQUXOZBEOM-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(1-adamantyl)-2-methylbut-2-enoic acid 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

1-(1-adamantyl)propan-2-one;methane
CID 157057031
4-fluoro-2-methylbut-2-enoic acid
CID 57003998
2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride
CID 160909108
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
1-prop-2-enyladamantane
CID 10954060
1-adamantylmethanol;hydrochloride
CID 141053946
acetic acid;adamantane-1-carboxylic acid
CID 67530595
acetic acid;1-chloroadamantane
CID 175013443
6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid
CID 141494161
3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid
CID 68549790
N-[[(3S,6S)-1-tricyclo[4.3.1.13,8]undecanyl]methyl]acetamide
CID 23308521
CID 158703292
CID 158703292

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(1-adamantyl)-2-methylbut-2-enoic acid (CID 67396319) is 4-(1-adamantyl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(1-adamantyl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(1-adamantyl)-2-methylbut-2-enoic acid is CC(=CCC12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of 4-(1-adamantyl)-2-methylbut-2-enoic acid?
The InChIKey is XSLKXQUXOZBEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(14(16)17)2-3-15-7-11-4-12(8-15)6-13(5-11)9-15/h2,11-13H,3-9H2,1H3,(H,16,17).
What are the key properties of 4-(1-adamantyl)-2-methylbut-2-enoic acid?
4-(1-adamantyl)-2-methylbut-2-enoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 67396319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).