2-(3-methyl-1-adamantyl)acetate

C13H19O2- — CID 5175229

IUPAC2-(3-methyl-1-adamantyl)acetate
SMILESCC12CC3CC(C1)CC(CC(=O)[O-])(C3)C2
InChIInChI=1S/C13H20O2/c1-12-3-9-2-10(4-12)6-13(5-9,8-12)7-11(14)15/h9-10H,2-8H2,1H3,(H,14,15)/p-1
InChIKeyOIASGIUDXARLDU-UHFFFAOYSA-M
MW207.29 g/mol
LogP1.73
Rot. Bonds2

About 2-(3-methyl-1-adamantyl)acetate

2-(3-methyl-1-adamantyl)acetate (PubChem CID 5175229) has the molecular formula C13H19O2- and a molecular weight of 207.29 g/mol. Its IUPAC name is 2-(3-methyl-1-adamantyl)acetate.

Molecular Properties

Compound Name2-(3-methyl-1-adamantyl)acetate
PubChem CID5175229
Molecular FormulaC13H19O2-
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name2-(3-methyl-1-adamantyl)acetate
SMILESCC12CC3CC(C1)CC(CC(=O)[O-])(C3)C2
InChIInChI=1S/C13H20O2/c1-12-3-9-2-10(4-12)6-13(5-9,8-12)7-11(14)15/h9-10H,2-8H2,1H3,(H,14,15)/p-1
InChIKeyOIASGIUDXARLDU-UHFFFAOYSA-M
XLogP1.73
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3-methyl-1-adamantyl)acetate 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-(3-sulfanyl-1-adamantyl)acetate
CID 5078996
2-bromoethyl 2-(3-methyl-1-adamantyl)acetate
CID 15124082
(3-methyl-1-adamantyl)methanethiol
CID 91806704
4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid
CID 102121116
2-[(5S,7R)-3-[(1S)-1-acetamidoethyl]-1-adamantyl]acetate
CID 2192991
2-(3,5-dimethyl-1-adamantyl)acetic acid
CID 4067589
1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid
CID 123591688
2-[methyl-[(3-methyl-1-adamantyl)methyl]amino]ethanol
CID 113408982
2-[3-[2-(dimethylamino)-2-oxoethyl]-1-adamantyl]-N,N-dimethylacetamide
CID 2882420
1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane
CID 158375543
1-methyl-3-(methylsulfanylmethylsulfanylmethyl)adamantane
CID 91249241
2-(3,5-dimethyl-1-adamantyl)-N-methylacetamide
CID 79986924

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1-adamantyl)acetate?
The IUPAC name of 2-(3-methyl-1-adamantyl)acetate (CID 5175229) is 2-(3-methyl-1-adamantyl)acetate.
What is the SMILES notation for 2-(3-methyl-1-adamantyl)acetate?
The canonical SMILES for 2-(3-methyl-1-adamantyl)acetate is CC12CC3CC(C1)CC(CC(=O)[O-])(C3)C2.
What is the InChIKey of 2-(3-methyl-1-adamantyl)acetate?
The InChIKey is OIASGIUDXARLDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20O2/c1-12-3-9-2-10(4-12)6-13(5-9,8-12)7-11(14)15/h9-10H,2-8H2,1H3,(H,14,15)/p-1.
What are the key properties of 2-(3-methyl-1-adamantyl)acetate?
2-(3-methyl-1-adamantyl)acetate has a molecular weight of 207.29 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1-adamantyl)acetate is sourced from PubChem (CID 5175229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).