1-cyclohepta-1,3,5-trien-1-yl-3-methoxypropan-1-one

C11H14O2 — CID 15353171

IUPAC1-cyclohepta-1,3,5-trien-1-yl-3-methoxypropan-1-one
SMILESCOCCC(=O)C1=CC=CC=CC1
InChIInChI=1S/C11H14O2/c1-13-9-8-11(12)10-6-4-2-3-5-7-10/h2-6H,7-9H2,1H3
InChIKeyJAQHNCUYRXWGHD-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.03
Rot. Bonds4

About 1-cyclohepta-1,3,5-trien-1-yl-3-methoxypropan-1-one

1-cyclohepta-1,3,5-trien-1-yl-3-methoxypropan-1-one (PubChem CID 15353171) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-cyclohepta-1,3,5-trien-1-yl-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-cyclohepta-1,3,5-trien-1-yl-3-methoxypropan-1-one
PubChem CID15353171
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name1-cyclohepta-1,3,5-trien-1-yl-3-methoxypropan-1-one
SMILESCOCCC(=O)C1=CC=CC=CC1
InChIInChI=1S/C11H14O2/c1-13-9-8-11(12)10-6-4-2-3-5-7-10/h2-6H,7-9H2,1H3
InChIKeyJAQHNCUYRXWGHD-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,3,5-trien-1-yl-3-methoxypropan-1-one?
The IUPAC name of 1-cyclohepta-1,3,5-trien-1-yl-3-methoxypropan-1-one (CID 15353171) is 1-cyclohepta-1,3,5-trien-1-yl-3-methoxypropan-1-one.
What is the SMILES notation for 1-cyclohepta-1,3,5-trien-1-yl-3-methoxypropan-1-one?
The canonical SMILES for 1-cyclohepta-1,3,5-trien-1-yl-3-methoxypropan-1-one is COCCC(=O)C1=CC=CC=CC1.
What is the InChIKey of 1-cyclohepta-1,3,5-trien-1-yl-3-methoxypropan-1-one?
The InChIKey is JAQHNCUYRXWGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-13-9-8-11(12)10-6-4-2-3-5-7-10/h2-6H,7-9H2,1H3.
What are the key properties of 1-cyclohepta-1,3,5-trien-1-yl-3-methoxypropan-1-one?
1-cyclohepta-1,3,5-trien-1-yl-3-methoxypropan-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3,5-trien-1-yl-3-methoxypropan-1-one is sourced from PubChem (CID 15353171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).