3-methoxy-7-propan-2-ylcyclohept-2-en-1-one

C11H18O2 — CID 91416101

IUPAC3-methoxy-7-propan-2-ylcyclohept-2-en-1-one
SMILESCOC1=CC(=O)C(C(C)C)CCC1
InChIInChI=1S/C11H18O2/c1-8(2)10-6-4-5-9(13-3)7-11(10)12/h7-8,10H,4-6H2,1-3H3
InChIKeyUQBMMPRWHUCISU-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.54
Rot. Bonds2

About 3-methoxy-7-propan-2-ylcyclohept-2-en-1-one

3-methoxy-7-propan-2-ylcyclohept-2-en-1-one (PubChem CID 91416101) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-methoxy-7-propan-2-ylcyclohept-2-en-1-one.

Molecular Properties

Compound Name3-methoxy-7-propan-2-ylcyclohept-2-en-1-one
PubChem CID91416101
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-methoxy-7-propan-2-ylcyclohept-2-en-1-one
SMILESCOC1=CC(=O)C(C(C)C)CCC1
InChIInChI=1S/C11H18O2/c1-8(2)10-6-4-5-9(13-3)7-11(10)12/h7-8,10H,4-6H2,1-3H3
InChIKeyUQBMMPRWHUCISU-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-7-propan-2-ylcyclohept-2-en-1-one?
The IUPAC name of 3-methoxy-7-propan-2-ylcyclohept-2-en-1-one (CID 91416101) is 3-methoxy-7-propan-2-ylcyclohept-2-en-1-one.
What is the SMILES notation for 3-methoxy-7-propan-2-ylcyclohept-2-en-1-one?
The canonical SMILES for 3-methoxy-7-propan-2-ylcyclohept-2-en-1-one is COC1=CC(=O)C(C(C)C)CCC1.
What is the InChIKey of 3-methoxy-7-propan-2-ylcyclohept-2-en-1-one?
The InChIKey is UQBMMPRWHUCISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)10-6-4-5-9(13-3)7-11(10)12/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 3-methoxy-7-propan-2-ylcyclohept-2-en-1-one?
3-methoxy-7-propan-2-ylcyclohept-2-en-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-7-propan-2-ylcyclohept-2-en-1-one is sourced from PubChem (CID 91416101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).