3-[3-(hydroxymethyl)-5-methyl-1-adamantyl]-2-methylbut-2-enoic acid

C17H26O3 — CID 68909949

IUPAC3-[3-(hydroxymethyl)-5-methyl-1-adamantyl]-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C12CC3CC(C)(CC(CO)(C3)C1)C2
InChIInChI=1S/C17H26O3/c1-11(14(19)20)12(2)17-6-13-4-15(3,8-17)7-16(5-13,9-17)10-18/h13,18H,4-10H2,1-3H3,(H,19,20)
InChIKeyBBRZPTMGPZIZQC-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.38
Rot. Bonds3

About 3-[3-(hydroxymethyl)-5-methyl-1-adamantyl]-2-methylbut-2-enoic acid

3-[3-(hydroxymethyl)-5-methyl-1-adamantyl]-2-methylbut-2-enoic acid (PubChem CID 68909949) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)-5-methyl-1-adamantyl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)-5-methyl-1-adamantyl]-2-methylbut-2-enoic acid
PubChem CID68909949
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3-[3-(hydroxymethyl)-5-methyl-1-adamantyl]-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C12CC3CC(C)(CC(CO)(C3)C1)C2
InChIInChI=1S/C17H26O3/c1-11(14(19)20)12(2)17-6-13-4-15(3,8-17)7-16(5-13,9-17)10-18/h13,18H,4-10H2,1-3H3,(H,19,20)
InChIKeyBBRZPTMGPZIZQC-UHFFFAOYSA-N
XLogP3.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-(hydroxymethyl)-5-methyl-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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)-5-methyl-1-adamantyl]-2-methylbut-2-enoic acid?
The IUPAC name of 3-[3-(hydroxymethyl)-5-methyl-1-adamantyl]-2-methylbut-2-enoic acid (CID 68909949) is 3-[3-(hydroxymethyl)-5-methyl-1-adamantyl]-2-methylbut-2-enoic acid.
What is the SMILES notation for 3-[3-(hydroxymethyl)-5-methyl-1-adamantyl]-2-methylbut-2-enoic acid?
The canonical SMILES for 3-[3-(hydroxymethyl)-5-methyl-1-adamantyl]-2-methylbut-2-enoic acid is CC(C(=O)O)=C(C)C12CC3CC(C)(CC(CO)(C3)C1)C2.
What is the InChIKey of 3-[3-(hydroxymethyl)-5-methyl-1-adamantyl]-2-methylbut-2-enoic acid?
The InChIKey is BBRZPTMGPZIZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(14(19)20)12(2)17-6-13-4-15(3,8-17)7-16(5-13,9-17)10-18/h13,18H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-(hydroxymethyl)-5-methyl-1-adamantyl]-2-methylbut-2-enoic acid?
3-[3-(hydroxymethyl)-5-methyl-1-adamantyl]-2-methylbut-2-enoic acid has a molecular weight of 278.39 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)-5-methyl-1-adamantyl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 68909949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).