14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one

C15H18O3 — CID 566474

IUPAC14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
SMILESC=C1C(=O)OC2C1CCC(=C)C1CC3OC3(C)C12
InChIInChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h9-13H,1-2,4-6H2,3H3
InChIKeyMFXYIKGJSJSAJT-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.23
Rot. Bonds

About 14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one

14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one (PubChem CID 566474) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one.

Molecular Properties

Compound Name14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
PubChem CID566474
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
SMILESC=C1C(=O)OC2C1CCC(=C)C1CC3OC3(C)C12
InChIInChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h9-13H,1-2,4-6H2,3H3
InChIKeyMFXYIKGJSJSAJT-UHFFFAOYSA-N
XLogP2.23
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The IUPAC name of 14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one (CID 566474) is 14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one.
What is the SMILES notation for 14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The canonical SMILES for 14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one is C=C1C(=O)OC2C1CCC(=C)C1CC3OC3(C)C12.
What is the InChIKey of 14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The InChIKey is MFXYIKGJSJSAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h9-13H,1-2,4-6H2,3H3.
What are the key properties of 14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one has a molecular weight of 246.31 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-5,9-dimethylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one is sourced from PubChem (CID 566474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).