(2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate

C17H26O3 — CID 59945043

IUPAC(2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate
SMILESCC(=O)CC(C)(C)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O3/c1-11(18)7-16(2,3)20-15(19)17-8-12-4-13(9-17)6-14(5-12)10-17/h12-14H,4-10H2,1-3H3
InChIKeyQHSXMZJOOIYWKC-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.50
Rot. Bonds4

About (2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate

(2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate (PubChem CID 59945043) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate.

Molecular Properties

Compound Name(2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate
PubChem CID59945043
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate
SMILESCC(=O)CC(C)(C)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O3/c1-11(18)7-16(2,3)20-15(19)17-8-12-4-13(9-17)6-14(5-12)10-17/h12-14H,4-10H2,1-3H3
InChIKeyQHSXMZJOOIYWKC-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate
CID 15476348
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid
CID 118546566
[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
CID 59637731
3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid
CID 164746524
[3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate
CID 163877430
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
[(1R)-1-acetyloxyethyl] adamantane-1-carboxylate
CID 137488462
1-(1-adamantyl)-2,2-dimethylbutan-1-one
CID 123820208
[4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate
CID 118563493
acetic acid;adamantane-1-carboxylic acid
CID 67530595

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate?
The IUPAC name of (2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate (CID 59945043) is (2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate.
What is the SMILES notation for (2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate?
The canonical SMILES for (2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate is CC(=O)CC(C)(C)OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate?
The InChIKey is QHSXMZJOOIYWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(18)7-16(2,3)20-15(19)17-8-12-4-13(9-17)6-14(5-12)10-17/h12-14H,4-10H2,1-3H3.
What are the key properties of (2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate?
(2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate is sourced from PubChem (CID 59945043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).