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

C18H28O4 — CID 68909089

IUPAC3-[3,5-bis(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C12CC3(C)CC(CO)(CC(CO)(C3)C1)C2
InChIInChI=1S/C18H28O4/c1-12(14(21)22)13(2)18-6-15(3)4-16(8-18,10-19)7-17(5-15,9-18)11-20/h19-20H,4-11H2,1-3H3,(H,21,22)
InChIKeyIHLQOUZRRKBBTI-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.74
Rot. Bonds4

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

3-[3,5-bis(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylbut-2-enoic acid (PubChem CID 68909089) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-[3,5-bis(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-[3,5-bis(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylbut-2-enoic acid
PubChem CID68909089
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name3-[3,5-bis(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C12CC3(C)CC(CO)(CC(CO)(C3)C1)C2
InChIInChI=1S/C18H28O4/c1-12(14(21)22)13(2)18-6-15(3)4-16(8-18,10-19)7-17(5-15,9-18)11-20/h19-20H,4-11H2,1-3H3,(H,21,22)
InChIKeyIHLQOUZRRKBBTI-UHFFFAOYSA-N
XLogP2.74
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3,5-bis(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylbut-2-enoic acid?
The IUPAC name of 3-[3,5-bis(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylbut-2-enoic acid (CID 68909089) is 3-[3,5-bis(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylbut-2-enoic acid.
What is the SMILES notation for 3-[3,5-bis(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylbut-2-enoic acid?
The canonical SMILES for 3-[3,5-bis(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylbut-2-enoic acid is CC(C(=O)O)=C(C)C12CC3(C)CC(CO)(CC(CO)(C3)C1)C2.
What is the InChIKey of 3-[3,5-bis(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylbut-2-enoic acid?
The InChIKey is IHLQOUZRRKBBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-12(14(21)22)13(2)18-6-15(3)4-16(8-18,10-19)7-17(5-15,9-18)11-20/h19-20H,4-11H2,1-3H3,(H,21,22).
What are the key properties of 3-[3,5-bis(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylbut-2-enoic acid?
3-[3,5-bis(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylbut-2-enoic acid has a molecular weight of 308.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(hydroxymethyl)-7-methyl-1-adamantyl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 68909089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).