3-[3-(hydroxymethyl)-5,7-dimethyl-1-adamantyl]-2-methylbut-2-enoic acid

C18H28O3 — CID 68909442

IUPAC3-[3-(hydroxymethyl)-5,7-dimethyl-1-adamantyl]-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C12CC3(C)CC(C)(CC(CO)(C3)C1)C2
InChIInChI=1S/C18H28O3/c1-12(14(20)21)13(2)18-8-15(3)5-16(4,9-18)7-17(6-15,10-18)11-19/h19H,5-11H2,1-4H3,(H,20,21)
InChIKeyFRGFIFLZAQZQTI-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.77
Rot. Bonds3

About 3-[3-(hydroxymethyl)-5,7-dimethyl-1-adamantyl]-2-methylbut-2-enoic acid

3-[3-(hydroxymethyl)-5,7-dimethyl-1-adamantyl]-2-methylbut-2-enoic acid (PubChem CID 68909442) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)-5,7-dimethyl-1-adamantyl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)-5,7-dimethyl-1-adamantyl]-2-methylbut-2-enoic acid
PubChem CID68909442
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name3-[3-(hydroxymethyl)-5,7-dimethyl-1-adamantyl]-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C12CC3(C)CC(C)(CC(CO)(C3)C1)C2
InChIInChI=1S/C18H28O3/c1-12(14(20)21)13(2)18-8-15(3)5-16(4,9-18)7-17(6-15,10-18)11-19/h19H,5-11H2,1-4H3,(H,20,21)
InChIKeyFRGFIFLZAQZQTI-UHFFFAOYSA-N
XLogP3.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-(hydroxymethyl)-5,7-dimethyl-1-adamantyl]-2-methylbut-2-enoic acid?
The IUPAC name of 3-[3-(hydroxymethyl)-5,7-dimethyl-1-adamantyl]-2-methylbut-2-enoic acid (CID 68909442) is 3-[3-(hydroxymethyl)-5,7-dimethyl-1-adamantyl]-2-methylbut-2-enoic acid.
What is the SMILES notation for 3-[3-(hydroxymethyl)-5,7-dimethyl-1-adamantyl]-2-methylbut-2-enoic acid?
The canonical SMILES for 3-[3-(hydroxymethyl)-5,7-dimethyl-1-adamantyl]-2-methylbut-2-enoic acid is CC(C(=O)O)=C(C)C12CC3(C)CC(C)(CC(CO)(C3)C1)C2.
What is the InChIKey of 3-[3-(hydroxymethyl)-5,7-dimethyl-1-adamantyl]-2-methylbut-2-enoic acid?
The InChIKey is FRGFIFLZAQZQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-12(14(20)21)13(2)18-8-15(3)5-16(4,9-18)7-17(6-15,10-18)11-19/h19H,5-11H2,1-4H3,(H,20,21).
What are the key properties of 3-[3-(hydroxymethyl)-5,7-dimethyl-1-adamantyl]-2-methylbut-2-enoic acid?
3-[3-(hydroxymethyl)-5,7-dimethyl-1-adamantyl]-2-methylbut-2-enoic acid has a molecular weight of 292.42 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)-5,7-dimethyl-1-adamantyl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 68909442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).