(3,5-dimethyl-7-propanoyloxy-1-adamantyl) propanoate

C18H28O4 — CID 134691453

IUPAC(3,5-dimethyl-7-propanoyloxy-1-adamantyl) propanoate
SMILESCCC(=O)OC12CC3(C)CC(C)(C1)CC(OC(=O)CC)(C3)C2
InChIInChI=1S/C18H28O4/c1-5-13(19)21-17-8-15(3)7-16(4,9-17)11-18(10-15,12-17)22-14(20)6-2/h5-12H2,1-4H3
InChIKeyICUCXQXYOGHAIH-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.76
Rot. Bonds4

About (3,5-dimethyl-7-propanoyloxy-1-adamantyl) propanoate

(3,5-dimethyl-7-propanoyloxy-1-adamantyl) propanoate (PubChem CID 134691453) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (3,5-dimethyl-7-propanoyloxy-1-adamantyl) propanoate.

Molecular Properties

Compound Name(3,5-dimethyl-7-propanoyloxy-1-adamantyl) propanoate
PubChem CID134691453
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(3,5-dimethyl-7-propanoyloxy-1-adamantyl) propanoate
SMILESCCC(=O)OC12CC3(C)CC(C)(C1)CC(OC(=O)CC)(C3)C2
InChIInChI=1S/C18H28O4/c1-5-13(19)21-17-8-15(3)7-16(4,9-17)11-18(10-15,12-17)22-14(20)6-2/h5-12H2,1-4H3
InChIKeyICUCXQXYOGHAIH-UHFFFAOYSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.76
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 dibutanoate
CID 134691490
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 (3,5-dimethyl-7-propanoyloxy-1-adamantyl) propanoate?
The IUPAC name of (3,5-dimethyl-7-propanoyloxy-1-adamantyl) propanoate (CID 134691453) is (3,5-dimethyl-7-propanoyloxy-1-adamantyl) propanoate.
What is the SMILES notation for (3,5-dimethyl-7-propanoyloxy-1-adamantyl) propanoate?
The canonical SMILES for (3,5-dimethyl-7-propanoyloxy-1-adamantyl) propanoate is CCC(=O)OC12CC3(C)CC(C)(C1)CC(OC(=O)CC)(C3)C2.
What is the InChIKey of (3,5-dimethyl-7-propanoyloxy-1-adamantyl) propanoate?
The InChIKey is ICUCXQXYOGHAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-5-13(19)21-17-8-15(3)7-16(4,9-17)11-18(10-15,12-17)22-14(20)6-2/h5-12H2,1-4H3.
What are the key properties of (3,5-dimethyl-7-propanoyloxy-1-adamantyl) propanoate?
(3,5-dimethyl-7-propanoyloxy-1-adamantyl) propanoate has a molecular weight of 308.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-7-propanoyloxy-1-adamantyl) propanoate is sourced from PubChem (CID 134691453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).