methyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate

C20H30O4 — CID 20771589

IUPACmethyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate
SMILESCOC(=O)CC(OC(C)=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C20H30O4/c1-9-10(2)14-7-13(9)19-12-5-15(16(6-12)20(14)19)17(24-11(3)21)8-18(22)23-4/h9-10,12-17,19-20H,5-8H2,1-4H3
InChIKeyXTCRQIBJPUMESX-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.29
Rot. Bonds4

About methyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate

methyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate (PubChem CID 20771589) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is methyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate
PubChem CID20771589
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Namemethyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate
SMILESCOC(=O)CC(OC(C)=O)C1CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C20H30O4/c1-9-10(2)14-7-13(9)19-12-5-15(16(6-12)20(14)19)17(24-11(3)21)8-18(22)23-4/h9-10,12-17,19-20H,5-8H2,1-4H3
InChIKeyXTCRQIBJPUMESX-UHFFFAOYSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
The IUPAC name of methyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate (CID 20771589) is methyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate.
What is the SMILES notation for methyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
The canonical SMILES for methyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate is COC(=O)CC(OC(C)=O)C1CC2CC1C1C3CC(C(C)C3C)C21.
What is the InChIKey of methyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
The InChIKey is XTCRQIBJPUMESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-9-10(2)14-7-13(9)19-12-5-15(16(6-12)20(14)19)17(24-11(3)21)8-18(22)23-4/h9-10,12-17,19-20H,5-8H2,1-4H3.
What are the key properties of methyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate?
methyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate has a molecular weight of 334.46 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propanoate is sourced from PubChem (CID 20771589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).