acetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate

C14H22O7 — CID 174585165

IUPACacetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate
SMILESCC(=O)O.CCOCCC=C(C(=O)CC(C)=O)C(=O)OC
InChIInChI=1S/C12H18O5.C2H4O2/c1-4-17-7-5-6-10(12(15)16-3)11(14)8-9(2)13;1-2(3)4/h6H,4-5,7-8H2,1-3H3;1H3,(H,3,4)
InChIKeyVATCWIDERCRMRX-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.15
Rot. Bonds8

About acetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate

acetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate (PubChem CID 174585165) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is acetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate.

Molecular Properties

Compound Nameacetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate
PubChem CID174585165
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Nameacetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate
SMILESCC(=O)O.CCOCCC=C(C(=O)CC(C)=O)C(=O)OC
InChIInChI=1S/C12H18O5.C2H4O2/c1-4-17-7-5-6-10(12(15)16-3)11(14)8-9(2)13;1-2(3)4/h6H,4-5,7-8H2,1-3H3;1H3,(H,3,4)
InChIKeyVATCWIDERCRMRX-UHFFFAOYSA-N
XLogP1.15
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

acetic acid;methyl 2-(1-adamantyl)-5-ethoxypent-2-enoate
CID 174897322
acetic acid;ethenyl 5-ethoxy-2-methylpent-2-enoate
CID 174587299
7-ethoxyheptane-2,4,5-trione
CID 19107179
methyl (E)-2-acetylhex-2-enoate
CID 12838651
5-ethoxy-2-methylpent-2-enoic acid;ethyl 2-methylprop-2-enoate
CID 159729985
(E)-5-(2-ethoxyethoxy)-2-methylpent-2-enamide
CID 87862268
acetic acid;1,2-diethoxyethane;ethane-1,2-diamine
CID 161203479
(E)-6-ethoxy-2-methylhex-2-enoic acid
CID 87120210
acetic acid;ethane-1,2-diamine;ethoxyethane
CID 162110853
dimethyl 2-[(Z)-dec-6-enylidene]propanedioate
CID 101013837
methyl 2-(ethoxymethylidene)-3-oxobutanoate
CID 54517351
2-(2-ethoxyethoxycarbonyl)pent-2-enoic acid
CID 151190328

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate?
The IUPAC name of acetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate (CID 174585165) is acetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate.
What is the SMILES notation for acetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate?
The canonical SMILES for acetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate is CC(=O)O.CCOCCC=C(C(=O)CC(C)=O)C(=O)OC.
What is the InChIKey of acetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate?
The InChIKey is VATCWIDERCRMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5.C2H4O2/c1-4-17-7-5-6-10(12(15)16-3)11(14)8-9(2)13;1-2(3)4/h6H,4-5,7-8H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate?
acetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate has a molecular weight of 302.32 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 2-(3-ethoxypropylidene)-3,5-dioxohexanoate is sourced from PubChem (CID 174585165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).