(3,5-dimethyl-7-pentanoyloxy-1-adamantyl) pentanoate

C22H36O4 — CID 134691521

IUPAC(3,5-dimethyl-7-pentanoyloxy-1-adamantyl) pentanoate
SMILESCCCCC(=O)OC12CC3(C)CC(C)(C1)CC(OC(=O)CCCC)(C3)C2
InChIInChI=1S/C22H36O4/c1-5-7-9-17(23)25-21-12-19(3)11-20(4,13-21)15-22(14-19,16-21)26-18(24)10-8-6-2/h5-16H2,1-4H3
InChIKeyVBMDVSLSSXMMAB-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.32
Rot. Bonds8

About (3,5-dimethyl-7-pentanoyloxy-1-adamantyl) pentanoate

(3,5-dimethyl-7-pentanoyloxy-1-adamantyl) pentanoate (PubChem CID 134691521) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (3,5-dimethyl-7-pentanoyloxy-1-adamantyl) pentanoate.

Molecular Properties

Compound Name(3,5-dimethyl-7-pentanoyloxy-1-adamantyl) pentanoate
PubChem CID134691521
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(3,5-dimethyl-7-pentanoyloxy-1-adamantyl) pentanoate
SMILESCCCCC(=O)OC12CC3(C)CC(C)(C1)CC(OC(=O)CCCC)(C3)C2
InChIInChI=1S/C22H36O4/c1-5-7-9-17(23)25-21-12-19(3)11-20(4,13-21)15-22(14-19,16-21)26-18(24)10-8-6-2/h5-16H2,1-4H3
InChIKeyVBMDVSLSSXMMAB-UHFFFAOYSA-N
XLogP5.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-7-pentanoyloxy-1-adamantyl) pentanoate?
The IUPAC name of (3,5-dimethyl-7-pentanoyloxy-1-adamantyl) pentanoate (CID 134691521) is (3,5-dimethyl-7-pentanoyloxy-1-adamantyl) pentanoate.
What is the SMILES notation for (3,5-dimethyl-7-pentanoyloxy-1-adamantyl) pentanoate?
The canonical SMILES for (3,5-dimethyl-7-pentanoyloxy-1-adamantyl) pentanoate is CCCCC(=O)OC12CC3(C)CC(C)(C1)CC(OC(=O)CCCC)(C3)C2.
What is the InChIKey of (3,5-dimethyl-7-pentanoyloxy-1-adamantyl) pentanoate?
The InChIKey is VBMDVSLSSXMMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-5-7-9-17(23)25-21-12-19(3)11-20(4,13-21)15-22(14-19,16-21)26-18(24)10-8-6-2/h5-16H2,1-4H3.
What are the key properties of (3,5-dimethyl-7-pentanoyloxy-1-adamantyl) pentanoate?
(3,5-dimethyl-7-pentanoyloxy-1-adamantyl) pentanoate has a molecular weight of 364.53 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-7-pentanoyloxy-1-adamantyl) pentanoate is sourced from PubChem (CID 134691521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).