3-(1-adamantyl)phthalic acid

C18H20O4 — CID 141137519

IUPAC3-(1-adamantyl)phthalic acid
SMILESO=C(O)c1cccc(C23CC4CC(CC(C4)C2)C3)c1C(=O)O
InChIInChI=1S/C18H20O4/c19-16(20)13-2-1-3-14(15(13)17(21)22)18-7-10-4-11(8-18)6-12(5-10)9-18/h1-3,10-12H,4-9H2,(H,19,20)(H,21,22)
InChIKeyZMVUGSJWNOJMBY-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.55
Rot. Bonds3

About 3-(1-adamantyl)phthalic acid

3-(1-adamantyl)phthalic acid (PubChem CID 141137519) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-(1-adamantyl)phthalic acid.

Molecular Properties

Compound Name3-(1-adamantyl)phthalic acid
PubChem CID141137519
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name3-(1-adamantyl)phthalic acid
SMILESO=C(O)c1cccc(C23CC4CC(CC(C4)C2)C3)c1C(=O)O
InChIInChI=1S/C18H20O4/c19-16(20)13-2-1-3-14(15(13)17(21)22)18-7-10-4-11(8-18)6-12(5-10)9-18/h1-3,10-12H,4-9H2,(H,19,20)(H,21,22)
InChIKeyZMVUGSJWNOJMBY-UHFFFAOYSA-N
XLogP3.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)phthalic acid?
The IUPAC name of 3-(1-adamantyl)phthalic acid (CID 141137519) is 3-(1-adamantyl)phthalic acid.
What is the SMILES notation for 3-(1-adamantyl)phthalic acid?
The canonical SMILES for 3-(1-adamantyl)phthalic acid is O=C(O)c1cccc(C23CC4CC(CC(C4)C2)C3)c1C(=O)O.
What is the InChIKey of 3-(1-adamantyl)phthalic acid?
The InChIKey is ZMVUGSJWNOJMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c19-16(20)13-2-1-3-14(15(13)17(21)22)18-7-10-4-11(8-18)6-12(5-10)9-18/h1-3,10-12H,4-9H2,(H,19,20)(H,21,22).
What are the key properties of 3-(1-adamantyl)phthalic acid?
3-(1-adamantyl)phthalic acid has a molecular weight of 300.35 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)phthalic acid is sourced from PubChem (CID 141137519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).