2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid

C15H22O2 — CID 134283618

IUPAC2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid
SMILESC=C(CC1C2CC3CC(C2)CC1(C)C3)C(=O)O
InChIInChI=1S/C15H22O2/c1-9(14(16)17)3-13-12-5-10-4-11(6-12)8-15(13,2)7-10/h10-13H,1,3-8H2,2H3,(H,16,17)
InChIKeyQGEHARPJXBUFMN-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.48
Rot. Bonds3

About 2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid

2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid (PubChem CID 134283618) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid
PubChem CID134283618
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid
SMILESC=C(CC1C2CC3CC(C2)CC1(C)C3)C(=O)O
InChIInChI=1S/C15H22O2/c1-9(14(16)17)3-13-12-5-10-4-11(6-12)8-15(13,2)7-10/h10-13H,1,3-8H2,2H3,(H,16,17)
InChIKeyQGEHARPJXBUFMN-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,5S,7S)-2-ethyl-1-adamantyl]prop-2-enoic acid
CID 124567084
4-(1-adamantyl)-2-methylidenepentanoic acid
CID 66657473
2-[(4-hydroxy-1-adamantyl)methyl]prop-2-enoic acid
CID 69415134
2-[[(1S,4S,6R,7S)-4,8,8-trimethyl-7-bicyclo[4.2.0]octanyl]methyl]prop-2-enoic acid
CID 10704986
2-(2-methyl-1-adamantyl)prop-2-enoic acid
CID 67205612
1-methyladamantan-2-ol
CID 12697517
2-(1-hydroxy-2-adamantyl)prop-2-enoic acid
CID 67249997
but-2-enoic acid;1,2-dimethyladamantane
CID 162013696
2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetic acid
CID 130249816
2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylmethyl)prop-2-enoic acid
CID 68551597
1-(1-adamantyl)-2-methylprop-2-en-1-one
CID 67607526
adamantane;bis(2-methylprop-2-enoic acid)
CID 146540937

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid (CID 134283618) is 2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid is C=C(CC1C2CC3CC(C2)CC1(C)C3)C(=O)O.
What is the InChIKey of 2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid?
The InChIKey is QGEHARPJXBUFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(14(16)17)3-13-12-5-10-4-11(6-12)8-15(13,2)7-10/h10-13H,1,3-8H2,2H3,(H,16,17).
What are the key properties of 2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid?
2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2-adamantyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 134283618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).