7-methyl-4-(prop-1-en-2-yloxymethyl)oct-7-en-2-one

C13H22O2 — CID 170278147

IUPAC7-methyl-4-(prop-1-en-2-yloxymethyl)oct-7-en-2-one
SMILESC=C(C)CCC(COC(=C)C)CC(C)=O
InChIInChI=1S/C13H22O2/c1-10(2)6-7-13(8-12(5)14)9-15-11(3)4/h13H,1,3,6-9H2,2,4-5H3
InChIKeyQZALYOFRSZLQAU-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.49
Rot. Bonds8

About 7-methyl-4-(prop-1-en-2-yloxymethyl)oct-7-en-2-one

7-methyl-4-(prop-1-en-2-yloxymethyl)oct-7-en-2-one (PubChem CID 170278147) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 7-methyl-4-(prop-1-en-2-yloxymethyl)oct-7-en-2-one.

Molecular Properties

Compound Name7-methyl-4-(prop-1-en-2-yloxymethyl)oct-7-en-2-one
PubChem CID170278147
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name7-methyl-4-(prop-1-en-2-yloxymethyl)oct-7-en-2-one
SMILESC=C(C)CCC(COC(=C)C)CC(C)=O
InChIInChI=1S/C13H22O2/c1-10(2)6-7-13(8-12(5)14)9-15-11(3)4/h13H,1,3,6-9H2,2,4-5H3
InChIKeyQZALYOFRSZLQAU-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(prop-1-en-2-yloxymethyl)oct-7-en-2-one?
The IUPAC name of 7-methyl-4-(prop-1-en-2-yloxymethyl)oct-7-en-2-one (CID 170278147) is 7-methyl-4-(prop-1-en-2-yloxymethyl)oct-7-en-2-one.
What is the SMILES notation for 7-methyl-4-(prop-1-en-2-yloxymethyl)oct-7-en-2-one?
The canonical SMILES for 7-methyl-4-(prop-1-en-2-yloxymethyl)oct-7-en-2-one is C=C(C)CCC(COC(=C)C)CC(C)=O.
What is the InChIKey of 7-methyl-4-(prop-1-en-2-yloxymethyl)oct-7-en-2-one?
The InChIKey is QZALYOFRSZLQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(2)6-7-13(8-12(5)14)9-15-11(3)4/h13H,1,3,6-9H2,2,4-5H3.
What are the key properties of 7-methyl-4-(prop-1-en-2-yloxymethyl)oct-7-en-2-one?
7-methyl-4-(prop-1-en-2-yloxymethyl)oct-7-en-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(prop-1-en-2-yloxymethyl)oct-7-en-2-one is sourced from PubChem (CID 170278147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).