3-(1-adamantyl)propanoic acid

C13H20O2 — CID 713494

IUPAC3-(1-adamantyl)propanoic acid
SMILESO=C(O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O2/c14-12(15)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H,14,15)
InChIKeyMQLZRIWOJRILDI-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.07
Rot. Bonds3

About 3-(1-adamantyl)propanoic acid

3-(1-adamantyl)propanoic acid (PubChem CID 713494) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-(1-adamantyl)propanoic acid.

Molecular Properties

Compound Name3-(1-adamantyl)propanoic acid
PubChem CID713494
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-(1-adamantyl)propanoic acid
SMILESO=C(O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O2/c14-12(15)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H,14,15)
InChIKeyMQLZRIWOJRILDI-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-Adamantanecarboxylic acid
CID 13235
1-Adamantaneacetic acid
CID 123221
3-Chloroadamantane-1-carboxylic acid
CID 36971
3-Fluoroadamantane-1-carboxylic acid
CID 13431
1,3-Adamantanedicarboxylic acid
CID 64339
2-(Adamantan-2-yl)acetic acid
CID 870990
2-Adamantanecarboxylic acid
CID 303802
4-Oxoadamantane-1-carboxylic acid
CID 2842515
Bicyclo[2.2.2]octane-1,4-dicarboxylic acid
CID 607709
Ethyl 1-adamantanecarboxylate
CID 123141
3-Bromoadamantane-1-carboxylic acid
CID 30818
3-Ethyladamantane-1-carboxylic acid
CID 2736354

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)propanoic acid?
The IUPAC name of 3-(1-adamantyl)propanoic acid (CID 713494) is 3-(1-adamantyl)propanoic acid.
What is the SMILES notation for 3-(1-adamantyl)propanoic acid?
The canonical SMILES for 3-(1-adamantyl)propanoic acid is O=C(O)CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)propanoic acid?
The InChIKey is MQLZRIWOJRILDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c14-12(15)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2,(H,14,15).
What are the key properties of 3-(1-adamantyl)propanoic acid?
3-(1-adamantyl)propanoic acid has a molecular weight of 208.30 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)propanoic acid is sourced from PubChem (CID 713494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).