11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one

C15H18O3 — CID 163892454

IUPAC11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one
SMILESC=C(C)C(=O)CC1C2CC3CC34C(=O)OC1C4C2
InChIInChI=1S/C15H18O3/c1-7(2)12(16)5-10-8-3-9-6-15(9)11(4-8)13(10)18-14(15)17/h8-11,13H,1,3-6H2,2H3
InChIKeyQCSHMBCREJZQLN-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.11
Rot. Bonds3

About 11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one

11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one (PubChem CID 163892454) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one.

Molecular Properties

Compound Name11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one
PubChem CID163892454
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one
SMILESC=C(C)C(=O)CC1C2CC3CC34C(=O)OC1C4C2
InChIInChI=1S/C15H18O3/c1-7(2)12(16)5-10-8-3-9-6-15(9)11(4-8)13(10)18-14(15)17/h8-11,13H,1,3-6H2,2H3
InChIKeyQCSHMBCREJZQLN-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one?
The IUPAC name of 11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one (CID 163892454) is 11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one.
What is the SMILES notation for 11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one?
The canonical SMILES for 11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one is C=C(C)C(=O)CC1C2CC3CC34C(=O)OC1C4C2.
What is the InChIKey of 11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one?
The InChIKey is QCSHMBCREJZQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-7(2)12(16)5-10-8-3-9-6-15(9)11(4-8)13(10)18-14(15)17/h8-11,13H,1,3-6H2,2H3.
What are the key properties of 11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one?
11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one has a molecular weight of 246.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methyl-2-oxobut-3-enyl)-7-oxatetracyclo[6.2.1.03,5.05,9]undecan-6-one is sourced from PubChem (CID 163892454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).