2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride

C24H35ClO3 — CID 160909108

IUPAC2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride
SMILESO=C(Cl)CC12CC3CC(CC(C3)C1)C2.O=C(O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H17ClO.C12H18O2/c2*13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2;8-10H,1-7H2,(H,13,14)
InChIKeySQNPPBXQOFRZIK-UHFFFAOYSA-N
MW406.99 g/mol
LogP6.04
Rot. Bonds4

About 2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride

2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride (PubChem CID 160909108) has the molecular formula C24H35ClO3 and a molecular weight of 406.99 g/mol. Its IUPAC name is 2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride.

Molecular Properties

Compound Name2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride
PubChem CID160909108
Molecular FormulaC24H35ClO3
Molecular Weight406.99 g/mol
Exact Mass406.23
IUPAC Name2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride
SMILESO=C(Cl)CC12CC3CC(CC(C3)C1)C2.O=C(O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H17ClO.C12H18O2/c2*13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2;8-10H,1-7H2,(H,13,14)
InChIKeySQNPPBXQOFRZIK-UHFFFAOYSA-N
XLogP6.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.99
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride 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-[(5R,7R)-3-amino-1-adamantyl]acetic acid
CID 6939156
2-(3-ethyl-1-adamantyl)acetic acid
CID 3855143
1-(1-adamantyl)propan-2-one;methane
CID 157057031
2-[[2-(1-adamantyl)acetyl]-methylamino]acetic acid
CID 43169963
2-(3-nitrooxy-1-adamantyl)acetic acid
CID 3542998
2-(1-adamantylmethyl)prop-2-eneperoxoic acid
CID 140560272
2-(1-adamantyl)-N-oxidoacetamide
CID 2050150
1-[[2-(1-adamantyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 131919775
1-[[2-(1-adamantyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81164145
(3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid
CID 51885616
2-(1-adamantyl)-N-(2-chloroethyl)acetamide
CID 79986232
2-(7-ethyl-3-methyl-3-bicyclo[3.3.1]nonanyl)acetic acid
CID 166943694

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride?
The IUPAC name of 2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride (CID 160909108) is 2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride.
What is the SMILES notation for 2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride?
The canonical SMILES for 2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride is O=C(Cl)CC12CC3CC(CC(C3)C1)C2.O=C(O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride?
The InChIKey is SQNPPBXQOFRZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO.C12H18O2/c2*13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2;8-10H,1-7H2,(H,13,14).
What are the key properties of 2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride?
2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride has a molecular weight of 406.99 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride is sourced from PubChem (CID 160909108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).