[13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate

C24H32O4 — CID 166987425

IUPAC[13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC1C2CC(C1OC(=O)CC(C)C)C1c3ccccc3CC21
InChIInChI=1S/C24H32O4/c1-13(2)9-20(25)27-23-18-12-19(24(23)28-21(26)10-14(3)4)22-16-8-6-5-7-15(16)11-17(18)22/h5-8,13-14,17-19,22-24H,9-12H2,1-4H3
InChIKeyTURXUDBTUAZMEH-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.51
Rot. Bonds6

About [13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate

[13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate (PubChem CID 166987425) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is [13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate.

Molecular Properties

Compound Name[13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate
PubChem CID166987425
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name[13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC1C2CC(C1OC(=O)CC(C)C)C1c3ccccc3CC21
InChIInChI=1S/C24H32O4/c1-13(2)9-20(25)27-23-18-12-19(24(23)28-21(26)10-14(3)4)22-16-8-6-5-7-15(16)11-17(18)22/h5-8,13-14,17-19,22-24H,9-12H2,1-4H3
InChIKeyTURXUDBTUAZMEH-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 58142205
CID 58142205
CID 59593656
CID 59593656
CID 90768901
CID 90768901
CID 145661304
CID 145661304
CID 145661306
CID 145661306
CID 164011220
CID 164011220
CID 166987292
CID 166987292
CID 166987314
CID 166987314
CID 166987359
CID 166987359
CID 166987415
CID 166987415
CID 166987430
CID 166987430
CID 166987432
CID 166987432

Frequently Asked Questions

What is the IUPAC name of [13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate?
The IUPAC name of [13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate (CID 166987425) is [13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate.
What is the SMILES notation for [13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate?
The canonical SMILES for [13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate is CC(C)CC(=O)OC1C2CC(C1OC(=O)CC(C)C)C1c3ccccc3CC21.
What is the InChIKey of [13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate?
The InChIKey is TURXUDBTUAZMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4/c1-13(2)9-20(25)27-23-18-12-19(24(23)28-21(26)10-14(3)4)22-16-8-6-5-7-15(16)11-17(18)22/h5-8,13-14,17-19,22-24H,9-12H2,1-4H3.
What are the key properties of [13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate?
[13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate has a molecular weight of 384.52 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate is sourced from PubChem (CID 166987425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).