(3-butanoyloxy-5,7-dimethyl-1-adamantyl) butanoate

C20H32O4 — CID 134691490

IUPAC(3-butanoyloxy-5,7-dimethyl-1-adamantyl) butanoate
SMILESCCCC(=O)OC12CC3(C)CC(C)(C1)CC(OC(=O)CCC)(C3)C2
InChIInChI=1S/C20H32O4/c1-5-7-15(21)23-19-10-17(3)9-18(4,11-19)13-20(12-17,14-19)24-16(22)8-6-2/h5-14H2,1-4H3
InChIKeyPRUJJGXDKROCLL-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.54
Rot. Bonds6

About (3-butanoyloxy-5,7-dimethyl-1-adamantyl) butanoate

(3-butanoyloxy-5,7-dimethyl-1-adamantyl) butanoate (PubChem CID 134691490) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (3-butanoyloxy-5,7-dimethyl-1-adamantyl) butanoate.

Molecular Properties

Compound Name(3-butanoyloxy-5,7-dimethyl-1-adamantyl) butanoate
PubChem CID134691490
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(3-butanoyloxy-5,7-dimethyl-1-adamantyl) butanoate
SMILESCCCC(=O)OC12CC3(C)CC(C)(C1)CC(OC(=O)CCC)(C3)C2
InChIInChI=1S/C20H32O4/c1-5-7-15(21)23-19-10-17(3)9-18(4,11-19)13-20(12-17,14-19)24-16(22)8-6-2/h5-14H2,1-4H3
InChIKeyPRUJJGXDKROCLL-UHFFFAOYSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Diacetyloxyadamantane
CID 11807143
5,7-Dimethyladamantane-1,3-diyl dipropionate
CID 134691453
5,7-Dimethyladamantane-1,3-diyl dipentanoate
CID 134691521
5,7-Dimethyladamantane-1,3-diyl dioctanoate
CID 134691606
5,7-Dimethyladamantane-1,3-diyl dinonanoate
CID 134691620
(3-Hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 20826508
(3,5-Dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21020828
(3,5,7-Trihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063629
[3-(2,2,2-Trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate
CID 58079106
[3-(2,2-Dimethylbutanoyloxy)-1-adamantyl] 2,2,4,4,6,6,6-heptafluorohexanoate
CID 58079118
[3-Acetyloxy-5-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate
CID 58352382
[3-Acetyloxy-5-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 58352390

Frequently Asked Questions

What is the IUPAC name of (3-butanoyloxy-5,7-dimethyl-1-adamantyl) butanoate?
The IUPAC name of (3-butanoyloxy-5,7-dimethyl-1-adamantyl) butanoate (CID 134691490) is (3-butanoyloxy-5,7-dimethyl-1-adamantyl) butanoate.
What is the SMILES notation for (3-butanoyloxy-5,7-dimethyl-1-adamantyl) butanoate?
The canonical SMILES for (3-butanoyloxy-5,7-dimethyl-1-adamantyl) butanoate is CCCC(=O)OC12CC3(C)CC(C)(C1)CC(OC(=O)CCC)(C3)C2.
What is the InChIKey of (3-butanoyloxy-5,7-dimethyl-1-adamantyl) butanoate?
The InChIKey is PRUJJGXDKROCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-5-7-15(21)23-19-10-17(3)9-18(4,11-19)13-20(12-17,14-19)24-16(22)8-6-2/h5-14H2,1-4H3.
What are the key properties of (3-butanoyloxy-5,7-dimethyl-1-adamantyl) butanoate?
(3-butanoyloxy-5,7-dimethyl-1-adamantyl) butanoate has a molecular weight of 336.47 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butanoyloxy-5,7-dimethyl-1-adamantyl) butanoate is sourced from PubChem (CID 134691490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).