4,4,7,10,10-pentamethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one

C17H24O3 — CID 85365907

IUPAC4,4,7,10,10-pentamethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one
SMILESCC1(C)OC2C3C=CC(C)(C2O1)C1C(=O)C(C)(C)CC31
InChIInChI=1S/C17H24O3/c1-15(2)8-10-9-6-7-17(5,11(10)13(15)18)14-12(9)19-16(3,4)20-14/h6-7,9-12,14H,8H2,1-5H3
InChIKeyKOFYNOGTRCPXSY-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.94
Rot. Bonds

About 4,4,7,10,10-pentamethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one

4,4,7,10,10-pentamethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one (PubChem CID 85365907) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4,4,7,10,10-pentamethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one.

Molecular Properties

Compound Name4,4,7,10,10-pentamethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one
PubChem CID85365907
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name4,4,7,10,10-pentamethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one
SMILESCC1(C)OC2C3C=CC(C)(C2O1)C1C(=O)C(C)(C)CC31
InChIInChI=1S/C17H24O3/c1-15(2)8-10-9-6-7-17(5,11(10)13(15)18)14-12(9)19-16(3,4)20-14/h6-7,9-12,14H,8H2,1-5H3
InChIKeyKOFYNOGTRCPXSY-UHFFFAOYSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.94
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 4,4,7,10,10-pentamethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one?
The IUPAC name of 4,4,7,10,10-pentamethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one (CID 85365907) is 4,4,7,10,10-pentamethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one.
What is the SMILES notation for 4,4,7,10,10-pentamethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one?
The canonical SMILES for 4,4,7,10,10-pentamethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one is CC1(C)OC2C3C=CC(C)(C2O1)C1C(=O)C(C)(C)CC31.
What is the InChIKey of 4,4,7,10,10-pentamethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one?
The InChIKey is KOFYNOGTRCPXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-15(2)8-10-9-6-7-17(5,11(10)13(15)18)14-12(9)19-16(3,4)20-14/h6-7,9-12,14H,8H2,1-5H3.
What are the key properties of 4,4,7,10,10-pentamethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one?
4,4,7,10,10-pentamethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one has a molecular weight of 276.38 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7,10,10-pentamethyl-3,5-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-9-one is sourced from PubChem (CID 85365907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).