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

C20H34O4 — CID 20587135

IUPAC3-methylpentan-3-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCCC(C)(CC)OC(=O)CC(OC(C)=O)C1CC2CC1C(C)C2C
InChIInChI=1S/C20H34O4/c1-7-20(6,8-2)24-19(22)11-18(23-14(5)21)17-10-15-9-16(17)13(4)12(15)3/h12-13,15-18H,7-11H2,1-6H3
InChIKeyKHUQLBURQBONFL-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.36
Rot. Bonds7

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

3-methylpentan-3-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 20587135) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 3-methylpentan-3-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Name3-methylpentan-3-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID20587135
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name3-methylpentan-3-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCCC(C)(CC)OC(=O)CC(OC(C)=O)C1CC2CC1C(C)C2C
InChIInChI=1S/C20H34O4/c1-7-20(6,8-2)24-19(22)11-18(23-14(5)21)17-10-15-9-16(17)13(4)12(15)3/h12-13,15-18H,7-11H2,1-6H3
InChIKeyKHUQLBURQBONFL-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The IUPAC name of 3-methylpentan-3-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (CID 20587135) is 3-methylpentan-3-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.
What is the SMILES notation for 3-methylpentan-3-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The canonical SMILES for 3-methylpentan-3-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is CCC(C)(CC)OC(=O)CC(OC(C)=O)C1CC2CC1C(C)C2C.
What is the InChIKey of 3-methylpentan-3-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The InChIKey is KHUQLBURQBONFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-7-20(6,8-2)24-19(22)11-18(23-14(5)21)17-10-15-9-16(17)13(4)12(15)3/h12-13,15-18H,7-11H2,1-6H3.
What are the key properties of 3-methylpentan-3-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
3-methylpentan-3-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 338.49 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 20587135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).