2-(1-adamantyl)propanedioic acid;methane

C14H22O4 — CID 158035094

IUPAC2-(1-adamantyl)propanedioic acid;methane
SMILESC.O=C(O)C(C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18O4.CH4/c14-11(15)10(12(16)17)13-4-7-1-8(5-13)3-9(2-7)6-13;/h7-10H,1-6H2,(H,14,15)(H,16,17);1H4
InChIKeyFHQNDRJUIXTRLW-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.62
Rot. Bonds3

About 2-(1-adamantyl)propanedioic acid;methane

2-(1-adamantyl)propanedioic acid;methane (PubChem CID 158035094) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-(1-adamantyl)propanedioic acid;methane.

Molecular Properties

Compound Name2-(1-adamantyl)propanedioic acid;methane
PubChem CID158035094
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-(1-adamantyl)propanedioic acid;methane
SMILESC.O=C(O)C(C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18O4.CH4/c14-11(15)10(12(16)17)13-4-7-1-8(5-13)3-9(2-7)6-13;/h7-10H,1-6H2,(H,14,15)(H,16,17);1H4
InChIKeyFHQNDRJUIXTRLW-UHFFFAOYSA-N
XLogP2.62
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)-2-bromoacetic acid
CID 2769715
2-(1-adamantyl)-2-aminoacetic acid;dihydrochloride
CID 131675912
2-(1-adamantyl)-2-aminoacetic acid;hydrochloride
CID 75301043
2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione
CID 570219
2-(1-adamantyl)-2-(methylamino)acetic acid
CID 11229817
2-(1-adamantyl)-3-aminobutanedioic acid
CID 20976630
2-(1-adamantyl)but-3-ynoic acid
CID 23219350
(2S)-2-acetamido-2-(1-adamantyl)acetic acid
CID 11253749
2-[1-(1-adamantyl)ethylamino]propanoic acid
CID 54959577
2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid
CID 170199454
2-(1-adamantyl)-2-[dimethyl-tris(trimethylsilyl)silylsilyl]acetic acid
CID 14641002
2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid
CID 61182192

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propanedioic acid;methane?
The IUPAC name of 2-(1-adamantyl)propanedioic acid;methane (CID 158035094) is 2-(1-adamantyl)propanedioic acid;methane.
What is the SMILES notation for 2-(1-adamantyl)propanedioic acid;methane?
The canonical SMILES for 2-(1-adamantyl)propanedioic acid;methane is C.O=C(O)C(C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propanedioic acid;methane?
The InChIKey is FHQNDRJUIXTRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4.CH4/c14-11(15)10(12(16)17)13-4-7-1-8(5-13)3-9(2-7)6-13;/h7-10H,1-6H2,(H,14,15)(H,16,17);1H4.
What are the key properties of 2-(1-adamantyl)propanedioic acid;methane?
2-(1-adamantyl)propanedioic acid;methane has a molecular weight of 254.33 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propanedioic acid;methane is sourced from PubChem (CID 158035094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).