4-[2-(1-adamantyl)phenoxy]butanoic acid

C20H26O3 — CID 21425155

IUPAC4-[2-(1-adamantyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26O3/c21-19(22)6-3-7-23-18-5-2-1-4-17(18)20-11-14-8-15(12-20)10-16(9-14)13-20/h1-2,4-5,14-16H,3,6-13H2,(H,21,22)
InChIKeyMWRCQMRAWKDJTK-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.40
Rot. Bonds6

About 4-[2-(1-adamantyl)phenoxy]butanoic acid

4-[2-(1-adamantyl)phenoxy]butanoic acid (PubChem CID 21425155) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-[2-(1-adamantyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(1-adamantyl)phenoxy]butanoic acid
PubChem CID21425155
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name4-[2-(1-adamantyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H26O3/c21-19(22)6-3-7-23-18-5-2-1-4-17(18)20-11-14-8-15(12-20)10-16(9-14)13-20/h1-2,4-5,14-16H,3,6-13H2,(H,21,22)
InChIKeyMWRCQMRAWKDJTK-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
1-(2-phenoxyphenyl)adamantane
CID 54125777
2-(3-carboxypropoxy)benzoic acid
CID 14661645
N-(1-adamantyl)-4-(2-aminophenoxy)butanamide
CID 84555980
4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride
CID 139908702
5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid
CID 134394757
2,6-bis(1-adamantyl)benzoic acid
CID 122626178
2-[2-[3-(1-adamantyl)-4-nonoxyphenyl]ethynyl]benzoic acid
CID 67626559
2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid
CID 67520176
2,6-bis(1-adamantyl)phenol
CID 14169592
7-(2-methylphenoxy)heptanoic acid
CID 92930643
5-(2-ethylphenoxy)pentanoic acid
CID 43351498

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-adamantyl)phenoxy]butanoic acid?
The IUPAC name of 4-[2-(1-adamantyl)phenoxy]butanoic acid (CID 21425155) is 4-[2-(1-adamantyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(1-adamantyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(1-adamantyl)phenoxy]butanoic acid is O=C(O)CCCOc1ccccc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[2-(1-adamantyl)phenoxy]butanoic acid?
The InChIKey is MWRCQMRAWKDJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c21-19(22)6-3-7-23-18-5-2-1-4-17(18)20-11-14-8-15(12-20)10-16(9-14)13-20/h1-2,4-5,14-16H,3,6-13H2,(H,21,22).
What are the key properties of 4-[2-(1-adamantyl)phenoxy]butanoic acid?
4-[2-(1-adamantyl)phenoxy]butanoic acid has a molecular weight of 314.43 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-adamantyl)phenoxy]butanoic acid is sourced from PubChem (CID 21425155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).