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

C15H20O4 — CID 14903702

IUPACdimethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OC)(C(=O)OC)C1C=CCCCC1
InChIInChI=1S/C15H20O4/c1-4-11-15(13(16)18-2,14(17)19-3)12-9-7-5-6-8-10-12/h1,7,9,12H,5-6,8,10-11H2,2-3H3
InChIKeyOKIXPWINLMIRIF-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.09
Rot. Bonds4

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

dimethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate (PubChem CID 14903702) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is dimethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate
PubChem CID14903702
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namedimethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OC)(C(=O)OC)C1C=CCCCC1
InChIInChI=1S/C15H20O4/c1-4-11-15(13(16)18-2,14(17)19-3)12-9-7-5-6-8-10-12/h1,7,9,12H,5-6,8,10-11H2,2-3H3
InChIKeyOKIXPWINLMIRIF-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.09
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 dimethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate (CID 14903702) is dimethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate is C#CCC(C(=O)OC)(C(=O)OC)C1C=CCCCC1.
What is the InChIKey of dimethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate?
The InChIKey is OKIXPWINLMIRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-11-15(13(16)18-2,14(17)19-3)12-9-7-5-6-8-10-12/h1,7,9,12H,5-6,8,10-11H2,2-3H3.
What are the key properties of dimethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate?
dimethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate has a molecular weight of 264.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyclohept-2-en-1-yl-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 14903702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).