ethyl 7-methylidene-2-oxooxepane-3-carboxylate

C10H14O4 — CID 132524968

IUPACethyl 7-methylidene-2-oxooxepane-3-carboxylate
SMILESC=C1CCCC(C(=O)OCC)C(=O)O1
InChIInChI=1S/C10H14O4/c1-3-13-9(11)8-6-4-5-7(2)14-10(8)12/h8H,2-6H2,1H3
InChIKeyVAFWZLXUBHSKHO-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.41
Rot. Bonds2

About ethyl 7-methylidene-2-oxooxepane-3-carboxylate

ethyl 7-methylidene-2-oxooxepane-3-carboxylate (PubChem CID 132524968) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 7-methylidene-2-oxooxepane-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methylidene-2-oxooxepane-3-carboxylate
PubChem CID132524968
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl 7-methylidene-2-oxooxepane-3-carboxylate
SMILESC=C1CCCC(C(=O)OCC)C(=O)O1
InChIInChI=1S/C10H14O4/c1-3-13-9(11)8-6-4-5-7(2)14-10(8)12/h8H,2-6H2,1H3
InChIKeyVAFWZLXUBHSKHO-UHFFFAOYSA-N
XLogP1.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S)-2-methylidenecyclobutane-1-carboxylate
CID 66915598
ethyl 3-methyl-2-oxocycloheptane-1-carboxylate
CID 22173688
ethyl 2-iminocyclohexane-1-carboxylate
CID 57207114
ethyl 5-methylidene-2-oxooxane-3-carboxylate
CID 10856166
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate
CID 11809985
ethyl (1R)-2,5-dimethylidenecyclohexane-1-carboxylate
CID 147514526
ethyl 2-methylcyclohex-2-ene-1-carboxylate
CID 10397194
ethyl 2,4-dioxocyclohexane-1-carboxylate
CID 14961841
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
ethyl (3S)-4-oxooxolane-3-carboxylate
CID 86333448
ethyl 3-(2-aminoethyl)-2-oxocyclododecane-1-carboxylate
CID 143751733

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methylidene-2-oxooxepane-3-carboxylate?
The IUPAC name of ethyl 7-methylidene-2-oxooxepane-3-carboxylate (CID 132524968) is ethyl 7-methylidene-2-oxooxepane-3-carboxylate.
What is the SMILES notation for ethyl 7-methylidene-2-oxooxepane-3-carboxylate?
The canonical SMILES for ethyl 7-methylidene-2-oxooxepane-3-carboxylate is C=C1CCCC(C(=O)OCC)C(=O)O1.
What is the InChIKey of ethyl 7-methylidene-2-oxooxepane-3-carboxylate?
The InChIKey is VAFWZLXUBHSKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-13-9(11)8-6-4-5-7(2)14-10(8)12/h8H,2-6H2,1H3.
What are the key properties of ethyl 7-methylidene-2-oxooxepane-3-carboxylate?
ethyl 7-methylidene-2-oxooxepane-3-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methylidene-2-oxooxepane-3-carboxylate is sourced from PubChem (CID 132524968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).