7-ethoxy-2-methylhept-1-en-4-one

C10H18O2 — CID 105112587

IUPAC7-ethoxy-2-methylhept-1-en-4-one
SMILESC=C(C)CC(=O)CCCOCC
InChIInChI=1S/C10H18O2/c1-4-12-7-5-6-10(11)8-9(2)3/h2,4-8H2,1,3H3
InChIKeyFMWKRWBTSAHOAH-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.34
Rot. Bonds7

About 7-ethoxy-2-methylhept-1-en-4-one

7-ethoxy-2-methylhept-1-en-4-one (PubChem CID 105112587) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 7-ethoxy-2-methylhept-1-en-4-one.

Molecular Properties

Compound Name7-ethoxy-2-methylhept-1-en-4-one
PubChem CID105112587
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name7-ethoxy-2-methylhept-1-en-4-one
SMILESC=C(C)CC(=O)CCCOCC
InChIInChI=1S/C10H18O2/c1-4-12-7-5-6-10(11)8-9(2)3/h2,4-8H2,1,3H3
InChIKeyFMWKRWBTSAHOAH-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-methylhept-1-en-4-one?
The IUPAC name of 7-ethoxy-2-methylhept-1-en-4-one (CID 105112587) is 7-ethoxy-2-methylhept-1-en-4-one.
What is the SMILES notation for 7-ethoxy-2-methylhept-1-en-4-one?
The canonical SMILES for 7-ethoxy-2-methylhept-1-en-4-one is C=C(C)CC(=O)CCCOCC.
What is the InChIKey of 7-ethoxy-2-methylhept-1-en-4-one?
The InChIKey is FMWKRWBTSAHOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-12-7-5-6-10(11)8-9(2)3/h2,4-8H2,1,3H3.
What are the key properties of 7-ethoxy-2-methylhept-1-en-4-one?
7-ethoxy-2-methylhept-1-en-4-one has a molecular weight of 170.25 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2-methylhept-1-en-4-one is sourced from PubChem (CID 105112587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).