3-(1-adamantyl)-2-methylpent-2-enoic acid

C16H24O2 — CID 66721754

IUPAC3-(1-adamantyl)-2-methylpent-2-enoic acid
SMILESCCC(=C(C)C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O2/c1-3-14(10(2)15(17)18)16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,3-9H2,1-2H3,(H,17,18)
InChIKeyXXKQLGXZYXMMTM-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.01
Rot. Bonds3

About 3-(1-adamantyl)-2-methylpent-2-enoic acid

3-(1-adamantyl)-2-methylpent-2-enoic acid (PubChem CID 66721754) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-(1-adamantyl)-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name3-(1-adamantyl)-2-methylpent-2-enoic acid
PubChem CID66721754
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name3-(1-adamantyl)-2-methylpent-2-enoic acid
SMILESCCC(=C(C)C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O2/c1-3-14(10(2)15(17)18)16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,3-9H2,1-2H3,(H,17,18)
InChIKeyXXKQLGXZYXMMTM-UHFFFAOYSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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 3-(1-adamantyl)-2-methylpent-2-enoic acid?
The IUPAC name of 3-(1-adamantyl)-2-methylpent-2-enoic acid (CID 66721754) is 3-(1-adamantyl)-2-methylpent-2-enoic acid.
What is the SMILES notation for 3-(1-adamantyl)-2-methylpent-2-enoic acid?
The canonical SMILES for 3-(1-adamantyl)-2-methylpent-2-enoic acid is CCC(=C(C)C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-2-methylpent-2-enoic acid?
The InChIKey is XXKQLGXZYXMMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-14(10(2)15(17)18)16-7-11-4-12(8-16)6-13(5-11)9-16/h11-13H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 3-(1-adamantyl)-2-methylpent-2-enoic acid?
3-(1-adamantyl)-2-methylpent-2-enoic acid has a molecular weight of 248.37 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-2-methylpent-2-enoic acid is sourced from PubChem (CID 66721754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).