(3,5-dimethyl-7-octanoyloxy-1-adamantyl) octanoate

C28H48O4 — CID 134691606

IUPAC(3,5-dimethyl-7-octanoyloxy-1-adamantyl) octanoate
SMILESCCCCCCCC(=O)OC12CC3(C)CC(C)(C1)CC(OC(=O)CCCCCCC)(C3)C2
InChIInChI=1S/C28H48O4/c1-5-7-9-11-13-15-23(29)31-27-18-25(3)17-26(4,19-27)21-28(20-25,22-27)32-24(30)16-14-12-10-8-6-2/h5-22H2,1-4H3
InChIKeyCYOOXPVDHUHERS-UHFFFAOYSA-N
MW448.69 g/mol
LogP7.67
Rot. Bonds14

About (3,5-dimethyl-7-octanoyloxy-1-adamantyl) octanoate

(3,5-dimethyl-7-octanoyloxy-1-adamantyl) octanoate (PubChem CID 134691606) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is (3,5-dimethyl-7-octanoyloxy-1-adamantyl) octanoate.

Molecular Properties

Compound Name(3,5-dimethyl-7-octanoyloxy-1-adamantyl) octanoate
PubChem CID134691606
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name(3,5-dimethyl-7-octanoyloxy-1-adamantyl) octanoate
SMILESCCCCCCCC(=O)OC12CC3(C)CC(C)(C1)CC(OC(=O)CCCCCCC)(C3)C2
InChIInChI=1S/C28H48O4/c1-5-7-9-11-13-15-23(29)31-27-18-25(3)17-26(4,19-27)21-28(20-25,22-27)32-24(30)16-14-12-10-8-6-2/h5-22H2,1-4H3
InChIKeyCYOOXPVDHUHERS-UHFFFAOYSA-N
XLogP7.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5,7-Dimethyladamantane-1,3-diyl dipropionate
CID 134691453
5,7-Dimethyladamantane-1,3-diyl dibutanoate
CID 134691490
5,7-Dimethyladamantane-1,3-diyl dipentanoate
CID 134691521
5,7-Dimethyladamantane-1,3-diyl dinonanoate
CID 134691620
[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
2,2-Difluoropropyl 3,5-dimethoxyadamantane-1-carboxylate
CID 59602436
[3-(3,3,3-Trifluoropropanoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 68022816
[3-(2,2,4,4,4-Pentafluorobutanoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 68196398
[3-(2,2-Dimethylbutanoyloxy)-5-(2,2,4,4,6,6,6-heptafluorohexanoyloxy)-1-adamantyl] 3,3,5,5,6,6,6-heptafluorohexanoate
CID 87412804

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-7-octanoyloxy-1-adamantyl) octanoate?
The IUPAC name of (3,5-dimethyl-7-octanoyloxy-1-adamantyl) octanoate (CID 134691606) is (3,5-dimethyl-7-octanoyloxy-1-adamantyl) octanoate.
What is the SMILES notation for (3,5-dimethyl-7-octanoyloxy-1-adamantyl) octanoate?
The canonical SMILES for (3,5-dimethyl-7-octanoyloxy-1-adamantyl) octanoate is CCCCCCCC(=O)OC12CC3(C)CC(C)(C1)CC(OC(=O)CCCCCCC)(C3)C2.
What is the InChIKey of (3,5-dimethyl-7-octanoyloxy-1-adamantyl) octanoate?
The InChIKey is CYOOXPVDHUHERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4/c1-5-7-9-11-13-15-23(29)31-27-18-25(3)17-26(4,19-27)21-28(20-25,22-27)32-24(30)16-14-12-10-8-6-2/h5-22H2,1-4H3.
What are the key properties of (3,5-dimethyl-7-octanoyloxy-1-adamantyl) octanoate?
(3,5-dimethyl-7-octanoyloxy-1-adamantyl) octanoate has a molecular weight of 448.69 g/mol, XLogP of 7.67, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-7-octanoyloxy-1-adamantyl) octanoate is sourced from PubChem (CID 134691606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).