2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one

C15H22O — CID 162864504

IUPAC2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one
SMILESC=C1C=CC(C)(C)CCC(=O)C(C)=CCC1
InChIInChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-8,10H,1,5-6,9,11H2,2-4H3
InChIKeySTWOXFRHRGEHEV-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.21
Rot. Bonds

About 2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one

2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one (PubChem CID 162864504) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one.

Molecular Properties

Compound Name2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one
PubChem CID162864504
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one
SMILESC=C1C=CC(C)(C)CCC(=O)C(C)=CCC1
InChIInChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-8,10H,1,5-6,9,11H2,2-4H3
InChIKeySTWOXFRHRGEHEV-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one?
The IUPAC name of 2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one (CID 162864504) is 2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one.
What is the SMILES notation for 2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one?
The canonical SMILES for 2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one is C=C1C=CC(C)(C)CCC(=O)C(C)=CCC1.
What is the InChIKey of 2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one?
The InChIKey is STWOXFRHRGEHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-8,10H,1,5-6,9,11H2,2-4H3.
What are the key properties of 2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one?
2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one has a molecular weight of 218.34 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,9-trimethyl-6-methylidenecycloundeca-2,7-dien-1-one is sourced from PubChem (CID 162864504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).