dimethyl 2-[(E)-3-methyl-6-oxohept-2-enyl]-2-prop-2-ynylpropanedioate

C16H22O5 — CID 135074627

IUPACdimethyl 2-[(E)-3-methyl-6-oxohept-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C(\C)CCC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H22O5/c1-6-10-16(14(18)20-4,15(19)21-5)11-9-12(2)7-8-13(3)17/h1,9H,7-8,10-11H2,2-5H3/b12-9+
InChIKeyRAGSTMHKSXJJCC-FMIVXFBMSA-N
MW294.35 g/mol
LogP2.05
Rot. Bonds8

About dimethyl 2-[(E)-3-methyl-6-oxohept-2-enyl]-2-prop-2-ynylpropanedioate

dimethyl 2-[(E)-3-methyl-6-oxohept-2-enyl]-2-prop-2-ynylpropanedioate (PubChem CID 135074627) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-methyl-6-oxohept-2-enyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-methyl-6-oxohept-2-enyl]-2-prop-2-ynylpropanedioate
PubChem CID135074627
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namedimethyl 2-[(E)-3-methyl-6-oxohept-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C(\C)CCC(C)=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H22O5/c1-6-10-16(14(18)20-4,15(19)21-5)11-9-12(2)7-8-13(3)17/h1,9H,7-8,10-11H2,2-5H3/b12-9+
InChIKeyRAGSTMHKSXJJCC-FMIVXFBMSA-N
XLogP2.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-methyl-6-oxohept-2-enyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-[(E)-3-methyl-6-oxohept-2-enyl]-2-prop-2-ynylpropanedioate (CID 135074627) is dimethyl 2-[(E)-3-methyl-6-oxohept-2-enyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-methyl-6-oxohept-2-enyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-methyl-6-oxohept-2-enyl]-2-prop-2-ynylpropanedioate is C#CCC(C/C=C(\C)CCC(C)=O)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-methyl-6-oxohept-2-enyl]-2-prop-2-ynylpropanedioate?
The InChIKey is RAGSTMHKSXJJCC-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H22O5/c1-6-10-16(14(18)20-4,15(19)21-5)11-9-12(2)7-8-13(3)17/h1,9H,7-8,10-11H2,2-5H3/b12-9+.
What are the key properties of dimethyl 2-[(E)-3-methyl-6-oxohept-2-enyl]-2-prop-2-ynylpropanedioate?
dimethyl 2-[(E)-3-methyl-6-oxohept-2-enyl]-2-prop-2-ynylpropanedioate has a molecular weight of 294.35 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-methyl-6-oxohept-2-enyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 135074627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).