2-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid

C17H26O2 — CID 118451204

IUPAC2-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid
SMILESC=C(CC1(C(C)C)C2CC3CC(C2)CC1C3)C(=O)O
InChIInChI=1S/C17H26O2/c1-10(2)17(9-11(3)16(18)19)14-5-12-4-13(7-14)8-15(17)6-12/h10,12-15H,3-9H2,1-2H3,(H,18,19)
InChIKeyBWFUBORARGJHQY-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.12
Rot. Bonds4

About 2-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid

2-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid (PubChem CID 118451204) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid
PubChem CID118451204
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid
SMILESC=C(CC1(C(C)C)C2CC3CC(C2)CC1C3)C(=O)O
InChIInChI=1S/C17H26O2/c1-10(2)17(9-11(3)16(18)19)14-5-12-4-13(7-14)8-15(17)6-12/h10,12-15H,3-9H2,1-2H3,(H,18,19)
InChIKeyBWFUBORARGJHQY-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(2-propan-2-yl-2-adamantyl)methyl]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-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid (CID 118451204) is 2-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid is C=C(CC1(C(C)C)C2CC3CC(C2)CC1C3)C(=O)O.
What is the InChIKey of 2-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid?
The InChIKey is BWFUBORARGJHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-10(2)17(9-11(3)16(18)19)14-5-12-4-13(7-14)8-15(17)6-12/h10,12-15H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid?
2-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid has a molecular weight of 262.39 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-yl-2-adamantyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 118451204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).