(5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate

C22H34O3 — CID 536366

IUPAC(5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
SMILESCC(=O)OCC1CC23CCC4C(C)(C=O)CCCC4(C)C2CCC1C3
InChIInChI=1S/C22H34O3/c1-15(24)25-13-17-12-22-10-7-18-20(2,14-23)8-4-9-21(18,3)19(22)6-5-16(17)11-22/h14,16-19H,4-13H2,1-3H3
InChIKeyAXCCTUATUTWPBD-UHFFFAOYSA-N
MW346.51 g/mol
LogP4.78
Rot. Bonds3

About (5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate

(5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate (PubChem CID 536366) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate.

Molecular Properties

Compound Name(5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
PubChem CID536366
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
SMILESCC(=O)OCC1CC23CCC4C(C)(C=O)CCCC4(C)C2CCC1C3
InChIInChI=1S/C22H34O3/c1-15(24)25-13-17-12-22-10-7-18-20(2,14-23)8-4-9-21(18,3)19(22)6-5-16(17)11-22/h14,16-19H,4-13H2,1-3H3
InChIKeyAXCCTUATUTWPBD-UHFFFAOYSA-N
XLogP4.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate?
The IUPAC name of (5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate (CID 536366) is (5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate.
What is the SMILES notation for (5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate?
The canonical SMILES for (5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate is CC(=O)OCC1CC23CCC4C(C)(C=O)CCCC4(C)C2CCC1C3.
What is the InChIKey of (5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate?
The InChIKey is AXCCTUATUTWPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-15(24)25-13-17-12-22-10-7-18-20(2,14-23)8-4-9-21(18,3)19(22)6-5-16(17)11-22/h14,16-19H,4-13H2,1-3H3.
What are the key properties of (5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate?
(5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate has a molecular weight of 346.51 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate is sourced from PubChem (CID 536366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).