4-(ethoxymethylidene)-2-methylheptan-3-one

C11H20O2 — CID 90706557

IUPAC4-(ethoxymethylidene)-2-methylheptan-3-one
SMILESCCCC(=COCC)C(=O)C(C)C
InChIInChI=1S/C11H20O2/c1-5-7-10(8-13-6-2)11(12)9(3)4/h8-9H,5-7H2,1-4H3
InChIKeyGDEFHIOUHKOZRS-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds6

About 4-(ethoxymethylidene)-2-methylheptan-3-one

4-(ethoxymethylidene)-2-methylheptan-3-one (PubChem CID 90706557) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 4-(ethoxymethylidene)-2-methylheptan-3-one.

Molecular Properties

Compound Name4-(ethoxymethylidene)-2-methylheptan-3-one
PubChem CID90706557
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name4-(ethoxymethylidene)-2-methylheptan-3-one
SMILESCCCC(=COCC)C(=O)C(C)C
InChIInChI=1S/C11H20O2/c1-5-7-10(8-13-6-2)11(12)9(3)4/h8-9H,5-7H2,1-4H3
InChIKeyGDEFHIOUHKOZRS-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(ethoxymethylidene)-4-methylpentanoate
CID 154330552
5-(ethoxymethylidene)nonane-4,6-dione
CID 166927824
2-(ethoxymethylidene)heptanoic acid
CID 173058397
ethyl (2E)-2-(ethoxymethylidene)butanoate
CID 88955284
diethyl 2-(ethoxymethylidene)pentanedioate
CID 141443037
ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate
CID 142510711
propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate
CID 88811779
dibutyl 2-(ethoxymethylidene)propanedioate
CID 13422486
ethyl 2-(ethoxymethylidene)-4-oxobutanoate
CID 174567833
(4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one
CID 142682528
propyl (E)-3-ethoxy-2-methylprop-2-enoate
CID 88810340
octyl (Z)-3-ethoxy-2-methylprop-2-enoate
CID 59895705

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethylidene)-2-methylheptan-3-one?
The IUPAC name of 4-(ethoxymethylidene)-2-methylheptan-3-one (CID 90706557) is 4-(ethoxymethylidene)-2-methylheptan-3-one.
What is the SMILES notation for 4-(ethoxymethylidene)-2-methylheptan-3-one?
The canonical SMILES for 4-(ethoxymethylidene)-2-methylheptan-3-one is CCCC(=COCC)C(=O)C(C)C.
What is the InChIKey of 4-(ethoxymethylidene)-2-methylheptan-3-one?
The InChIKey is GDEFHIOUHKOZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-7-10(8-13-6-2)11(12)9(3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 4-(ethoxymethylidene)-2-methylheptan-3-one?
4-(ethoxymethylidene)-2-methylheptan-3-one has a molecular weight of 184.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethylidene)-2-methylheptan-3-one is sourced from PubChem (CID 90706557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).