2-adamantyl acetate

C12H18O2 — CID 584176

IUPAC2-adamantyl acetate
SMILESCC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H18O2/c1-7(13)14-12-10-3-8-2-9(5-10)6-11(12)4-8/h8-12H,2-6H2,1H3
InChIKeyKCRIKUHGRAGLSF-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.37
Rot. Bonds1

About 2-adamantyl acetate

2-adamantyl acetate (PubChem CID 584176) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-adamantyl acetate.

Molecular Properties

Compound Name2-adamantyl acetate
PubChem CID584176
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-adamantyl acetate
SMILESCC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H18O2/c1-7(13)14-12-10-3-8-2-9(5-10)6-11(12)4-8/h8-12H,2-6H2,1H3
InChIKeyKCRIKUHGRAGLSF-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Adamantyl acetate
CID 519973
2-Cyclohexyl cyclohexylacetate
CID 221745
2-Adamantyl trifluoroacetate
CID 11107689
2-Methoxyadamantane
CID 140469
2-Adamantyl carbonofluoridate
CID 19704319
(3-Fluoro-1-adamantyl)methyl acetate
CID 23234393
2-Formyloxy-adamantane
CID 11686999
(5-Fluoro-2-adamantyl) acetate
CID 177853053
Succinic acid, 2-adamantyl ethyl ester
CID 91714826
2-adamantyl Chloroformate
CID 10878537
2-Ethoxyadamantane
CID 12653454
Tricyclo(3.3.1.13,7)decane-1-methanol, 1-acetate
CID 23270085

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl acetate?
The IUPAC name of 2-adamantyl acetate (CID 584176) is 2-adamantyl acetate.
What is the SMILES notation for 2-adamantyl acetate?
The canonical SMILES for 2-adamantyl acetate is CC(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl acetate?
The InChIKey is KCRIKUHGRAGLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-7(13)14-12-10-3-8-2-9(5-10)6-11(12)4-8/h8-12H,2-6H2,1H3.
What are the key properties of 2-adamantyl acetate?
2-adamantyl acetate has a molecular weight of 194.27 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl acetate is sourced from PubChem (CID 584176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).