3-ethyl-7-methoxyhept-2-en-4-one

C10H18O2 — CID 103447276

IUPAC3-ethyl-7-methoxyhept-2-en-4-one
SMILESCC=C(CC)C(=O)CCCOC
InChIInChI=1S/C10H18O2/c1-4-9(5-2)10(11)7-6-8-12-3/h4H,5-8H2,1-3H3
InChIKeyQHRDSYKMQKYBSU-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.34
Rot. Bonds6

About 3-ethyl-7-methoxyhept-2-en-4-one

3-ethyl-7-methoxyhept-2-en-4-one (PubChem CID 103447276) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-ethyl-7-methoxyhept-2-en-4-one.

Molecular Properties

Compound Name3-ethyl-7-methoxyhept-2-en-4-one
PubChem CID103447276
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-ethyl-7-methoxyhept-2-en-4-one
SMILESCC=C(CC)C(=O)CCCOC
InChIInChI=1S/C10H18O2/c1-4-9(5-2)10(11)7-6-8-12-3/h4H,5-8H2,1-3H3
InChIKeyQHRDSYKMQKYBSU-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methoxyhept-2-en-4-one?
The IUPAC name of 3-ethyl-7-methoxyhept-2-en-4-one (CID 103447276) is 3-ethyl-7-methoxyhept-2-en-4-one.
What is the SMILES notation for 3-ethyl-7-methoxyhept-2-en-4-one?
The canonical SMILES for 3-ethyl-7-methoxyhept-2-en-4-one is CC=C(CC)C(=O)CCCOC.
What is the InChIKey of 3-ethyl-7-methoxyhept-2-en-4-one?
The InChIKey is QHRDSYKMQKYBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-9(5-2)10(11)7-6-8-12-3/h4H,5-8H2,1-3H3.
What are the key properties of 3-ethyl-7-methoxyhept-2-en-4-one?
3-ethyl-7-methoxyhept-2-en-4-one has a molecular weight of 170.25 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methoxyhept-2-en-4-one is sourced from PubChem (CID 103447276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).