2-(2-formyloxy-2-adamantyl)acetic acid

C13H18O4 — CID 89226711

IUPAC2-(2-formyloxy-2-adamantyl)acetic acid
SMILESO=COC1(CC(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H18O4/c14-7-17-13(6-12(15)16)10-2-8-1-9(4-10)5-11(13)3-8/h7-11H,1-6H2,(H,15,16)
InChIKeyIOUIDRIZCGWOHA-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.83
Rot. Bonds4

About 2-(2-formyloxy-2-adamantyl)acetic acid

2-(2-formyloxy-2-adamantyl)acetic acid (PubChem CID 89226711) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-(2-formyloxy-2-adamantyl)acetic acid.

Molecular Properties

Compound Name2-(2-formyloxy-2-adamantyl)acetic acid
PubChem CID89226711
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-(2-formyloxy-2-adamantyl)acetic acid
SMILESO=COC1(CC(=O)O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H18O4/c14-7-17-13(6-12(15)16)10-2-8-1-9(4-10)5-11(13)3-8/h7-11H,1-6H2,(H,15,16)
InChIKeyIOUIDRIZCGWOHA-UHFFFAOYSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-formyloxy-2-adamantyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-amino-2-adamantyl)acetic acid
CID 71709485
(2-ethyl-2-tetracyclo[5.3.1.03,9.05,9]undecanyl) formate
CID 138567153
(2,2-dihydroxy-1-adamantyl) formate
CID 91606280
2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride
CID 160909108
2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid
CID 24945239
bis[2-(2-ethoxy-2-oxoethyl)-2-adamantyl] adamantane-1,3-dicarboxylate
CID 69156203
2-ethyladamantane-2-carboxylic acid
CID 18547676
cesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate
CID 166436919
(1R,2S,4R)-2-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98526129
(2-methyl-2-adamantyl) 2-chloroacetate
CID 10332006
(2-prop-2-enyl-2-adamantyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 66779072
adamantane;(E)-but-2-enedioic acid
CID 67357767

Frequently Asked Questions

What is the IUPAC name of 2-(2-formyloxy-2-adamantyl)acetic acid?
The IUPAC name of 2-(2-formyloxy-2-adamantyl)acetic acid (CID 89226711) is 2-(2-formyloxy-2-adamantyl)acetic acid.
What is the SMILES notation for 2-(2-formyloxy-2-adamantyl)acetic acid?
The canonical SMILES for 2-(2-formyloxy-2-adamantyl)acetic acid is O=COC1(CC(=O)O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-formyloxy-2-adamantyl)acetic acid?
The InChIKey is IOUIDRIZCGWOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c14-7-17-13(6-12(15)16)10-2-8-1-9(4-10)5-11(13)3-8/h7-11H,1-6H2,(H,15,16).
What are the key properties of 2-(2-formyloxy-2-adamantyl)acetic acid?
2-(2-formyloxy-2-adamantyl)acetic acid has a molecular weight of 238.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyloxy-2-adamantyl)acetic acid is sourced from PubChem (CID 89226711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).