9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one

C15H20O3 — CID 14313753

IUPAC9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one
SMILESC=C1C(=O)OC2CC(C)C3CCC4(C)OC34CC12
InChIInChI=1S/C15H20O3/c1-8-6-12-10(9(2)13(16)17-12)7-15-11(8)4-5-14(15,3)18-15/h8,10-12H,2,4-7H2,1,3H3
InChIKeyAIHKZOVNPAYCEL-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.45
Rot. Bonds

About 9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one

9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one (PubChem CID 14313753) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one.

Molecular Properties

Compound Name9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one
PubChem CID14313753
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one
SMILESC=C1C(=O)OC2CC(C)C3CCC4(C)OC34CC12
InChIInChI=1S/C15H20O3/c1-8-6-12-10(9(2)13(16)17-12)7-15-11(8)4-5-14(15,3)18-15/h8,10-12H,2,4-7H2,1,3H3
InChIKeyAIHKZOVNPAYCEL-UHFFFAOYSA-N
XLogP2.45
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one?
The IUPAC name of 9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one (CID 14313753) is 9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one.
What is the SMILES notation for 9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one?
The canonical SMILES for 9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one is C=C1C(=O)OC2CC(C)C3CCC4(C)OC34CC12.
What is the InChIKey of 9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one?
The InChIKey is AIHKZOVNPAYCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-8-6-12-10(9(2)13(16)17-12)7-15-11(8)4-5-14(15,3)18-15/h8,10-12H,2,4-7H2,1,3H3.
What are the key properties of 9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one?
9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one has a molecular weight of 248.32 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one is sourced from PubChem (CID 14313753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).