(2-methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid

C21H30O6 — CID 22385460

IUPAC(2-methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OC.C=CC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H20O2.C4H6O2.C3H4O2/c1-3-13(15)16-14(2)11-5-9-4-10(7-11)8-12(14)6-9;1-3-4(5)6-2;1-2-3(4)5/h3,9-12H,1,4-8H2,2H3;3H,1H2,2H3;2H,1H2,(H,4,5)
InChIKeyDFBYHXFZGLSITG-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.53
Rot. Bonds4

About (2-methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid

(2-methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid (PubChem CID 22385460) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
PubChem CID22385460
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(2-methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OC.C=CC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C14H20O2.C4H6O2.C3H4O2/c1-3-13(15)16-14(2)11-5-9-4-10(7-11)8-12(14)6-9;1-3-4(5)6-2;1-2-3(4)5/h3,9-12H,1,4-8H2,2H3;3H,1H2,2H3;2H,1H2,(H,4,5)
InChIKeyDFBYHXFZGLSITG-UHFFFAOYSA-N
XLogP3.53
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-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 (2-methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid?
The IUPAC name of (2-methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid (CID 22385460) is (2-methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for (2-methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid?
The canonical SMILES for (2-methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid is C=CC(=O)O.C=CC(=O)OC.C=CC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid?
The InChIKey is DFBYHXFZGLSITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C4H6O2.C3H4O2/c1-3-13(15)16-14(2)11-5-9-4-10(7-11)8-12(14)6-9;1-3-4(5)6-2;1-2-3(4)5/h3,9-12H,1,4-8H2,2H3;3H,1H2,2H3;2H,1H2,(H,4,5).
What are the key properties of (2-methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid?
(2-methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid has a molecular weight of 378.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 22385460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).