2-methyl-3-(3-methyl-1-adamantyl)but-2-enoic acid

C16H24O2 — CID 54484760

IUPAC2-methyl-3-(3-methyl-1-adamantyl)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C16H24O2/c1-10(14(17)18)11(2)16-7-12-4-13(8-16)6-15(3,5-12)9-16/h12-13H,4-9H2,1-3H3,(H,17,18)
InChIKeyXRNINEAAIDPABY-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.01
Rot. Bonds2

About 2-methyl-3-(3-methyl-1-adamantyl)but-2-enoic acid

2-methyl-3-(3-methyl-1-adamantyl)but-2-enoic acid (PubChem CID 54484760) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-methyl-3-(3-methyl-1-adamantyl)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methyl-1-adamantyl)but-2-enoic acid
PubChem CID54484760
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-methyl-3-(3-methyl-1-adamantyl)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C16H24O2/c1-10(14(17)18)11(2)16-7-12-4-13(8-16)6-15(3,5-12)9-16/h12-13H,4-9H2,1-3H3,(H,17,18)
InChIKeyXRNINEAAIDPABY-UHFFFAOYSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methyl-1-adamantyl)but-2-enoic acid?
The IUPAC name of 2-methyl-3-(3-methyl-1-adamantyl)but-2-enoic acid (CID 54484760) is 2-methyl-3-(3-methyl-1-adamantyl)but-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(3-methyl-1-adamantyl)but-2-enoic acid?
The canonical SMILES for 2-methyl-3-(3-methyl-1-adamantyl)but-2-enoic acid is CC(C(=O)O)=C(C)C12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of 2-methyl-3-(3-methyl-1-adamantyl)but-2-enoic acid?
The InChIKey is XRNINEAAIDPABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-10(14(17)18)11(2)16-7-12-4-13(8-16)6-15(3,5-12)9-16/h12-13H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-3-(3-methyl-1-adamantyl)but-2-enoic acid?
2-methyl-3-(3-methyl-1-adamantyl)but-2-enoic acid has a molecular weight of 248.37 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methyl-1-adamantyl)but-2-enoic acid is sourced from PubChem (CID 54484760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).