(E)-3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid

C15H22O3 — CID 68549787

IUPAC(E)-3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid
SMILESC/C(C(=O)O)=C(\CO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22O3/c1-9(14(17)18)13(8-16)15-5-10-2-11(6-15)4-12(3-10)7-15/h10-12,16H,2-8H2,1H3,(H,17,18)/b13-9-
InChIKeyYZHHVFDJBWSIRA-LCYFTJDESA-N
MW250.34 g/mol
LogP2.60
Rot. Bonds3

About (E)-3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid

(E)-3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid (PubChem CID 68549787) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (E)-3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid
PubChem CID68549787
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(E)-3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid
SMILESC/C(C(=O)O)=C(\CO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22O3/c1-9(14(17)18)13(8-16)15-5-10-2-11(6-15)4-12(3-10)7-15/h10-12,16H,2-8H2,1H3,(H,17,18)/b13-9-
InChIKeyYZHHVFDJBWSIRA-LCYFTJDESA-N
XLogP2.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.60
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 (E)-3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid?
The IUPAC name of (E)-3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid (CID 68549787) is (E)-3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid is C/C(C(=O)O)=C(\CO)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid?
The InChIKey is YZHHVFDJBWSIRA-LCYFTJDESA-N. The full InChI is InChI=1S/C15H22O3/c1-9(14(17)18)13(8-16)15-5-10-2-11(6-15)4-12(3-10)7-15/h10-12,16H,2-8H2,1H3,(H,17,18)/b13-9-.
What are the key properties of (E)-3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid?
(E)-3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid has a molecular weight of 250.34 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-adamantyl)-4-hydroxy-2-methylbut-2-enoic acid is sourced from PubChem (CID 68549787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).