3-(2-carboxyprop-2-enyl)adamantane-1-carboxylic acid

C15H20O4 — CID 23106336

IUPAC3-(2-carboxyprop-2-enyl)adamantane-1-carboxylic acid
SMILESC=C(CC12CC3CC(C1)CC(C(=O)O)(C3)C2)C(=O)O
InChIInChI=1S/C15H20O4/c1-9(12(16)17)3-14-4-10-2-11(5-14)7-15(6-10,8-14)13(18)19/h10-11H,1-8H2,(H,16,17)(H,18,19)
InChIKeyGNXWJQISMLHULE-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.69
Rot. Bonds4

About 3-(2-carboxyprop-2-enyl)adamantane-1-carboxylic acid

3-(2-carboxyprop-2-enyl)adamantane-1-carboxylic acid (PubChem CID 23106336) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(2-carboxyprop-2-enyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyprop-2-enyl)adamantane-1-carboxylic acid
PubChem CID23106336
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name3-(2-carboxyprop-2-enyl)adamantane-1-carboxylic acid
SMILESC=C(CC12CC3CC(C1)CC(C(=O)O)(C3)C2)C(=O)O
InChIInChI=1S/C15H20O4/c1-9(12(16)17)3-14-4-10-2-11(5-14)7-15(6-10,8-14)13(18)19/h10-11H,1-8H2,(H,16,17)(H,18,19)
InChIKeyGNXWJQISMLHULE-UHFFFAOYSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.69
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-(2-carboxyprop-2-enyl)adamantane-1-carboxylic acid?
The IUPAC name of 3-(2-carboxyprop-2-enyl)adamantane-1-carboxylic acid (CID 23106336) is 3-(2-carboxyprop-2-enyl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyprop-2-enyl)adamantane-1-carboxylic acid?
The canonical SMILES for 3-(2-carboxyprop-2-enyl)adamantane-1-carboxylic acid is C=C(CC12CC3CC(C1)CC(C(=O)O)(C3)C2)C(=O)O.
What is the InChIKey of 3-(2-carboxyprop-2-enyl)adamantane-1-carboxylic acid?
The InChIKey is GNXWJQISMLHULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-9(12(16)17)3-14-4-10-2-11(5-14)7-15(6-10,8-14)13(18)19/h10-11H,1-8H2,(H,16,17)(H,18,19).
What are the key properties of 3-(2-carboxyprop-2-enyl)adamantane-1-carboxylic acid?
3-(2-carboxyprop-2-enyl)adamantane-1-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyprop-2-enyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 23106336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).