diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate

C17H24O4 — CID 10989981

IUPACdiethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OCC)(C(=O)OCC)C1C=CCCCC1
InChIInChI=1S/C17H24O4/c1-4-13-17(15(18)20-5-2,16(19)21-6-3)14-11-9-7-8-10-12-14/h1,9,11,14H,5-8,10,12-13H2,2-3H3
InChIKeyDKSQXHIDBHKYNL-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.87
Rot. Bonds6

About diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate

diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate (PubChem CID 10989981) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate
PubChem CID10989981
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namediethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OCC)(C(=O)OCC)C1C=CCCCC1
InChIInChI=1S/C17H24O4/c1-4-13-17(15(18)20-5-2,16(19)21-6-3)14-11-9-7-8-10-12-14/h1,9,11,14H,5-8,10,12-13H2,2-3H3
InChIKeyDKSQXHIDBHKYNL-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate (CID 10989981) is diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate is C#CCC(C(=O)OCC)(C(=O)OCC)C1C=CCCCC1.
What is the InChIKey of diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate?
The InChIKey is DKSQXHIDBHKYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-13-17(15(18)20-5-2,16(19)21-6-3)14-11-9-7-8-10-12-14/h1,9,11,14H,5-8,10,12-13H2,2-3H3.
What are the key properties of diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate?
diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate has a molecular weight of 292.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 10989981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).