2-ethoxy-5-methylideneheptan-3-one

C10H18O2 — CID 66046478

IUPAC2-ethoxy-5-methylideneheptan-3-one
SMILESC=C(CC)CC(=O)C(C)OCC
InChIInChI=1S/C10H18O2/c1-5-8(3)7-10(11)9(4)12-6-2/h9H,3,5-7H2,1-2,4H3
InChIKeyWDOPQZXDXFTLMK-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.34
Rot. Bonds6

About 2-ethoxy-5-methylideneheptan-3-one

2-ethoxy-5-methylideneheptan-3-one (PubChem CID 66046478) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-ethoxy-5-methylideneheptan-3-one.

Molecular Properties

Compound Name2-ethoxy-5-methylideneheptan-3-one
PubChem CID66046478
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-ethoxy-5-methylideneheptan-3-one
SMILESC=C(CC)CC(=O)C(C)OCC
InChIInChI=1S/C10H18O2/c1-5-8(3)7-10(11)9(4)12-6-2/h9H,3,5-7H2,1-2,4H3
InChIKeyWDOPQZXDXFTLMK-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-5-methylhex-5-en-3-one
CID 79178457
1,1-diethoxy-4-methylidenehexan-2-one
CID 79495159
1,1-dimethoxy-4-methylidenehexan-2-one
CID 79492297
2-ethoxy-5-methylheptan-3-one
CID 64540469
2-ethoxy-6-methylheptan-3-one
CID 64539848
2-ethoxy-2-methyl-5-methylideneheptan-3-one
CID 116710259
2-ethoxypropanoic acid;methane
CID 160636954
ethyl 5-ethoxy-4-oxohexanoate
CID 66324240
2-ethoxy-6,6-dimethylheptan-3-one
CID 64539235
sodium 2-ethoxypropanoate
CID 141029681
[(2R)-2-ethoxypropanoyl]azanium chloride
CID 163361929
amino 2-ethoxypropanoate
CID 87914402

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-methylideneheptan-3-one?
The IUPAC name of 2-ethoxy-5-methylideneheptan-3-one (CID 66046478) is 2-ethoxy-5-methylideneheptan-3-one.
What is the SMILES notation for 2-ethoxy-5-methylideneheptan-3-one?
The canonical SMILES for 2-ethoxy-5-methylideneheptan-3-one is C=C(CC)CC(=O)C(C)OCC.
What is the InChIKey of 2-ethoxy-5-methylideneheptan-3-one?
The InChIKey is WDOPQZXDXFTLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-8(3)7-10(11)9(4)12-6-2/h9H,3,5-7H2,1-2,4H3.
What are the key properties of 2-ethoxy-5-methylideneheptan-3-one?
2-ethoxy-5-methylideneheptan-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 2-ethoxy-5-methylideneheptan-3-one is sourced from PubChem (CID 66046478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).