(Z)-3-(1-adamantyl)-2-methylbut-2-enoic acid

C15H22O2 — CID 66713312

IUPAC(Z)-3-(1-adamantyl)-2-methylbut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22O2/c1-9(14(16)17)10(2)15-6-11-3-12(7-15)5-13(4-11)8-15/h11-13H,3-8H2,1-2H3,(H,16,17)/b10-9-
InChIKeyHDSRIFVDIAQAJC-KTKRTIGZSA-N
MW234.34 g/mol
LogP3.62
Rot. Bonds2

About (Z)-3-(1-adamantyl)-2-methylbut-2-enoic acid

(Z)-3-(1-adamantyl)-2-methylbut-2-enoic acid (PubChem CID 66713312) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (Z)-3-(1-adamantyl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1-adamantyl)-2-methylbut-2-enoic acid
PubChem CID66713312
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(Z)-3-(1-adamantyl)-2-methylbut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22O2/c1-9(14(16)17)10(2)15-6-11-3-12(7-15)5-13(4-11)8-15/h11-13H,3-8H2,1-2H3,(H,16,17)/b10-9-
InChIKeyHDSRIFVDIAQAJC-KTKRTIGZSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-(1-adamantyl)-2-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-adamantyl)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-3-(1-adamantyl)-2-methylbut-2-enoic acid (CID 66713312) is (Z)-3-(1-adamantyl)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-3-(1-adamantyl)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-3-(1-adamantyl)-2-methylbut-2-enoic acid is C/C(C(=O)O)=C(\C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (Z)-3-(1-adamantyl)-2-methylbut-2-enoic acid?
The InChIKey is HDSRIFVDIAQAJC-KTKRTIGZSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(14(16)17)10(2)15-6-11-3-12(7-15)5-13(4-11)8-15/h11-13H,3-8H2,1-2H3,(H,16,17)/b10-9-.
What are the key properties of (Z)-3-(1-adamantyl)-2-methylbut-2-enoic acid?
(Z)-3-(1-adamantyl)-2-methylbut-2-enoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-adamantyl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 66713312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).