5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid

C16H20O6 — CID 175603285

IUPAC5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid
SMILESC=C(C(=O)OC)C12CC3CC(C(=O)O)(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C16H20O6/c1-9(11(17)22-2)14-3-10-4-15(6-14,12(18)19)8-16(5-10,7-14)13(20)21/h10H,1,3-8H2,2H3,(H,18,19)(H,20,21)
InChIKeyKTSWJZSQCUBAGN-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.84
Rot. Bonds4

About 5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid

5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid (PubChem CID 175603285) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid
PubChem CID175603285
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid
SMILESC=C(C(=O)OC)C12CC3CC(C(=O)O)(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C16H20O6/c1-9(11(17)22-2)14-3-10-4-15(6-14,12(18)19)8-16(5-10,7-14)13(20)21/h10H,1,3-8H2,2H3,(H,18,19)(H,20,21)
InChIKeyKTSWJZSQCUBAGN-UHFFFAOYSA-N
XLogP1.84
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(methoxymethoxycarbonyl)adamantane-1,3-dicarboxylic acid
CID 23135733
3,7-dimethyltricyclo[3.3.1.03,7]nonane-1-carboxylic acid
CID 18593579
methyl 2-(adamantane-1-carbonylamino)prop-2-enoate
CID 101073434
4-methoxyadamantane-1-carboxylic acid
CID 12598764
acetic acid;adamantane-1-carboxylic acid
CID 67530595
adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
1-N,3-N,5-N-trimethyladamantane-1,3,5-tricarboxamide
CID 177137615
(5S,7R)-3-methoxyadamantane-1-carboxylic acid
CID 94844048
methyl 2-(2-methyl-2-adamantyl)prop-2-enoate
CID 141134694
dimethyl 5-fluoroadamantane-1,3-dicarboxylate
CID 57406556
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid?
The IUPAC name of 5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid (CID 175603285) is 5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid?
The canonical SMILES for 5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid is C=C(C(=O)OC)C12CC3CC(C(=O)O)(C1)CC(C(=O)O)(C3)C2.
What is the InChIKey of 5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid?
The InChIKey is KTSWJZSQCUBAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-9(11(17)22-2)14-3-10-4-15(6-14,12(18)19)8-16(5-10,7-14)13(20)21/h10H,1,3-8H2,2H3,(H,18,19)(H,20,21).
What are the key properties of 5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid?
5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-3-oxoprop-1-en-2-yl)adamantane-1,3-dicarboxylic acid is sourced from PubChem (CID 175603285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).