(2-ethyl-2-adamantyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate

C26H40O4 — CID 20587138

IUPAC(2-ethyl-2-adamantyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCCC1(OC(=O)CC(OC(C)=O)C2CC3CC2C(C)C3C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H40O4/c1-5-26(20-7-17-6-18(9-20)10-21(26)8-17)30-25(28)13-24(29-16(4)27)23-12-19-11-22(23)15(3)14(19)2/h14-15,17-24H,5-13H2,1-4H3
InChIKeyHLDVPPBZYFCMTB-UHFFFAOYSA-N
MW416.60 g/mol
LogP5.38
Rot. Bonds6

About (2-ethyl-2-adamantyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate

(2-ethyl-2-adamantyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 20587138) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID20587138
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name(2-ethyl-2-adamantyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCCC1(OC(=O)CC(OC(C)=O)C2CC3CC2C(C)C3C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H40O4/c1-5-26(20-7-17-6-18(9-20)10-21(26)8-17)30-25(28)13-24(29-16(4)27)23-12-19-11-22(23)15(3)14(19)2/h14-15,17-24H,5-13H2,1-4H3
InChIKeyHLDVPPBZYFCMTB-UHFFFAOYSA-N
XLogP5.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (CID 20587138) is (2-ethyl-2-adamantyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is CCC1(OC(=O)CC(OC(C)=O)C2CC3CC2C(C)C3C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The InChIKey is HLDVPPBZYFCMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-5-26(20-7-17-6-18(9-20)10-21(26)8-17)30-25(28)13-24(29-16(4)27)23-12-19-11-22(23)15(3)14(19)2/h14-15,17-24H,5-13H2,1-4H3.
What are the key properties of (2-ethyl-2-adamantyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
(2-ethyl-2-adamantyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 416.60 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 20587138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).