(3,16,17-trimethyl-6-oxo-16-tetracyclo[9.8.0.03,8.012,17]nonadeca-1(19),7,9-trienyl) propanoate

C25H34O3 — CID 143236846

IUPAC(3,16,17-trimethyl-6-oxo-16-tetracyclo[9.8.0.03,8.012,17]nonadeca-1(19),7,9-trienyl) propanoate
SMILESCCC(=O)OC1(C)CCCC2C3C=CC4=CC(=O)CCC4(C)CC3=CCC21C
InChIInChI=1S/C25H34O3/c1-5-22(27)28-25(4)12-6-7-21-20-9-8-18-15-19(26)11-13-23(18,2)16-17(20)10-14-24(21,25)3/h8-10,15,20-21H,5-7,11-14,16H2,1-4H3
InChIKeyPLLQIKORZYARIF-UHFFFAOYSA-N
MW382.54 g/mol
LogP5.71
Rot. Bonds2

About (3,16,17-trimethyl-6-oxo-16-tetracyclo[9.8.0.03,8.012,17]nonadeca-1(19),7,9-trienyl) propanoate

(3,16,17-trimethyl-6-oxo-16-tetracyclo[9.8.0.03,8.012,17]nonadeca-1(19),7,9-trienyl) propanoate (PubChem CID 143236846) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (3,16,17-trimethyl-6-oxo-16-tetracyclo[9.8.0.03,8.012,17]nonadeca-1(19),7,9-trienyl) propanoate.

Molecular Properties

Compound Name(3,16,17-trimethyl-6-oxo-16-tetracyclo[9.8.0.03,8.012,17]nonadeca-1(19),7,9-trienyl) propanoate
PubChem CID143236846
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name(3,16,17-trimethyl-6-oxo-16-tetracyclo[9.8.0.03,8.012,17]nonadeca-1(19),7,9-trienyl) propanoate
SMILESCCC(=O)OC1(C)CCCC2C3C=CC4=CC(=O)CCC4(C)CC3=CCC21C
InChIInChI=1S/C25H34O3/c1-5-22(27)28-25(4)12-6-7-21-20-9-8-18-15-19(26)11-13-23(18,2)16-17(20)10-14-24(21,25)3/h8-10,15,20-21H,5-7,11-14,16H2,1-4H3
InChIKeyPLLQIKORZYARIF-UHFFFAOYSA-N
XLogP5.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,16,17-trimethyl-6-oxo-16-tetracyclo[9.8.0.03,8.012,17]nonadeca-1(19),7,9-trienyl) propanoate?
The IUPAC name of (3,16,17-trimethyl-6-oxo-16-tetracyclo[9.8.0.03,8.012,17]nonadeca-1(19),7,9-trienyl) propanoate (CID 143236846) is (3,16,17-trimethyl-6-oxo-16-tetracyclo[9.8.0.03,8.012,17]nonadeca-1(19),7,9-trienyl) propanoate.
What is the SMILES notation for (3,16,17-trimethyl-6-oxo-16-tetracyclo[9.8.0.03,8.012,17]nonadeca-1(19),7,9-trienyl) propanoate?
The canonical SMILES for (3,16,17-trimethyl-6-oxo-16-tetracyclo[9.8.0.03,8.012,17]nonadeca-1(19),7,9-trienyl) propanoate is CCC(=O)OC1(C)CCCC2C3C=CC4=CC(=O)CCC4(C)CC3=CCC21C.
What is the InChIKey of (3,16,17-trimethyl-6-oxo-16-tetracyclo[9.8.0.03,8.012,17]nonadeca-1(19),7,9-trienyl) propanoate?
The InChIKey is PLLQIKORZYARIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-5-22(27)28-25(4)12-6-7-21-20-9-8-18-15-19(26)11-13-23(18,2)16-17(20)10-14-24(21,25)3/h8-10,15,20-21H,5-7,11-14,16H2,1-4H3.
What are the key properties of (3,16,17-trimethyl-6-oxo-16-tetracyclo[9.8.0.03,8.012,17]nonadeca-1(19),7,9-trienyl) propanoate?
(3,16,17-trimethyl-6-oxo-16-tetracyclo[9.8.0.03,8.012,17]nonadeca-1(19),7,9-trienyl) propanoate has a molecular weight of 382.54 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,16,17-trimethyl-6-oxo-16-tetracyclo[9.8.0.03,8.012,17]nonadeca-1(19),7,9-trienyl) propanoate is sourced from PubChem (CID 143236846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).