4-ethoxy-2-methylhept-1-en-3-one

C10H18O2 — CID 116707899

IUPAC4-ethoxy-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)C(CCC)OCC
InChIInChI=1S/C10H18O2/c1-5-7-9(12-6-2)10(11)8(3)4/h9H,3,5-7H2,1-2,4H3
InChIKeyNKBMEMVKLOJIEJ-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.34
Rot. Bonds6

About 4-ethoxy-2-methylhept-1-en-3-one

4-ethoxy-2-methylhept-1-en-3-one (PubChem CID 116707899) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 4-ethoxy-2-methylhept-1-en-3-one.

Molecular Properties

Compound Name4-ethoxy-2-methylhept-1-en-3-one
PubChem CID116707899
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name4-ethoxy-2-methylhept-1-en-3-one
SMILESC=C(C)C(=O)C(CCC)OCC
InChIInChI=1S/C10H18O2/c1-5-7-9(12-6-2)10(11)8(3)4/h9H,3,5-7H2,1-2,4H3
InChIKeyNKBMEMVKLOJIEJ-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1-diethoxy-3-methylbut-3-en-2-one
CID 79495451
4-hydroxy-2-methylhept-1-en-3-one
CID 103454011
3-(2-methylprop-2-enoxy)hexan-2-one
CID 143554575
ethane;3-(2-methylprop-2-enoxy)hexan-2-one;hydrate
CID 143554574
3-ethoxy-N-(2-methylpropyl)hex-1-en-2-amine
CID 134421720
methyl N-(2-methyl-3-oxohept-1-en-4-yl)carbamate
CID 163422911
1-cyclopropyl-3-ethoxyhexan-2-one
CID 116707889
3-ethoxyundecan-2-one
CID 10262699
cerium(3+);tris(2-ethoxyhexanoate)
CID 22559432
1-ethoxypentyl 2-methylprop-2-enoate
CID 118268254
methyl 4-ethoxy-2-ethyl-3-oxoheptanoate
CID 116728005
4-ethoxydodec-11-en-5-one
CID 107008392

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-methylhept-1-en-3-one?
The IUPAC name of 4-ethoxy-2-methylhept-1-en-3-one (CID 116707899) is 4-ethoxy-2-methylhept-1-en-3-one.
What is the SMILES notation for 4-ethoxy-2-methylhept-1-en-3-one?
The canonical SMILES for 4-ethoxy-2-methylhept-1-en-3-one is C=C(C)C(=O)C(CCC)OCC.
What is the InChIKey of 4-ethoxy-2-methylhept-1-en-3-one?
The InChIKey is NKBMEMVKLOJIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-7-9(12-6-2)10(11)8(3)4/h9H,3,5-7H2,1-2,4H3.
What are the key properties of 4-ethoxy-2-methylhept-1-en-3-one?
4-ethoxy-2-methylhept-1-en-3-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 4-ethoxy-2-methylhept-1-en-3-one is sourced from PubChem (CID 116707899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).