7-methyl-5-oxatetracyclo[8.2.2.02,8.04,6]tetradec-11-en-9-one

C14H18O2 — CID 556359

IUPAC7-methyl-5-oxatetracyclo[8.2.2.02,8.04,6]tetradec-11-en-9-one
SMILESCC1C2OC2CC2C3C=CC(CC3)C(=O)C12
InChIInChI=1S/C14H18O2/c1-7-12-10(6-11-14(7)16-11)8-2-4-9(5-3-8)13(12)15/h2,4,7-12,14H,3,5-6H2,1H3
InChIKeyVYANFHWUHVTWSR-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.19
Rot. Bonds

About 7-methyl-5-oxatetracyclo[8.2.2.02,8.04,6]tetradec-11-en-9-one

7-methyl-5-oxatetracyclo[8.2.2.02,8.04,6]tetradec-11-en-9-one (PubChem CID 556359) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 7-methyl-5-oxatetracyclo[8.2.2.02,8.04,6]tetradec-11-en-9-one.

Molecular Properties

Compound Name7-methyl-5-oxatetracyclo[8.2.2.02,8.04,6]tetradec-11-en-9-one
PubChem CID556359
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name7-methyl-5-oxatetracyclo[8.2.2.02,8.04,6]tetradec-11-en-9-one
SMILESCC1C2OC2CC2C3C=CC(CC3)C(=O)C12
InChIInChI=1S/C14H18O2/c1-7-12-10(6-11-14(7)16-11)8-2-4-9(5-3-8)13(12)15/h2,4,7-12,14H,3,5-6H2,1H3
InChIKeyVYANFHWUHVTWSR-UHFFFAOYSA-N
XLogP2.19
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-oxatetracyclo[8.2.2.02,8.04,6]tetradec-11-en-9-one?
The IUPAC name of 7-methyl-5-oxatetracyclo[8.2.2.02,8.04,6]tetradec-11-en-9-one (CID 556359) is 7-methyl-5-oxatetracyclo[8.2.2.02,8.04,6]tetradec-11-en-9-one.
What is the SMILES notation for 7-methyl-5-oxatetracyclo[8.2.2.02,8.04,6]tetradec-11-en-9-one?
The canonical SMILES for 7-methyl-5-oxatetracyclo[8.2.2.02,8.04,6]tetradec-11-en-9-one is CC1C2OC2CC2C3C=CC(CC3)C(=O)C12.
What is the InChIKey of 7-methyl-5-oxatetracyclo[8.2.2.02,8.04,6]tetradec-11-en-9-one?
The InChIKey is VYANFHWUHVTWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-7-12-10(6-11-14(7)16-11)8-2-4-9(5-3-8)13(12)15/h2,4,7-12,14H,3,5-6H2,1H3.
What are the key properties of 7-methyl-5-oxatetracyclo[8.2.2.02,8.04,6]tetradec-11-en-9-one?
7-methyl-5-oxatetracyclo[8.2.2.02,8.04,6]tetradec-11-en-9-one has a molecular weight of 218.30 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-oxatetracyclo[8.2.2.02,8.04,6]tetradec-11-en-9-one is sourced from PubChem (CID 556359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).