3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid

C15H20O5 — CID 68786296

IUPAC3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid
SMILESCC(=CC12CC3CC(O)(C1)CC(C(=O)O)(C3)C2)C(=O)O
InChIInChI=1S/C15H20O5/c1-9(11(16)17)2-13-3-10-4-14(6-13,12(18)19)8-15(20,5-10)7-13/h2,10,20H,3-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyVEGSJLHUNZZZDN-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.80
Rot. Bonds3

About 3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid

3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid (PubChem CID 68786296) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid
PubChem CID68786296
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid
SMILESCC(=CC12CC3CC(O)(C1)CC(C(=O)O)(C3)C2)C(=O)O
InChIInChI=1S/C15H20O5/c1-9(11(16)17)2-13-3-10-4-14(6-13,12(18)19)8-15(20,5-10)7-13/h2,10,20H,3-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyVEGSJLHUNZZZDN-UHFFFAOYSA-N
XLogP1.80
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.80
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-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid?
The IUPAC name of 3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid (CID 68786296) is 3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid?
The canonical SMILES for 3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid is CC(=CC12CC3CC(O)(C1)CC(C(=O)O)(C3)C2)C(=O)O.
What is the InChIKey of 3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid?
The InChIKey is VEGSJLHUNZZZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-9(11(16)17)2-13-3-10-4-14(6-13,12(18)19)8-15(20,5-10)7-13/h2,10,20H,3-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid?
3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid is sourced from PubChem (CID 68786296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).