ditert-butyl 2-propylidenepropanedioate

C14H24O4 — CID 102578058

IUPACditert-butyl 2-propylidenepropanedioate
SMILESCCC=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O4/c1-8-9-10(11(15)17-13(2,3)4)12(16)18-14(5,6)7/h9H,8H2,1-7H3
InChIKeyCSXPWVAVDQTMPQ-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.01
Rot. Bonds3

About ditert-butyl 2-propylidenepropanedioate

ditert-butyl 2-propylidenepropanedioate (PubChem CID 102578058) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ditert-butyl 2-propylidenepropanedioate.

Molecular Properties

Compound Nameditert-butyl 2-propylidenepropanedioate
PubChem CID102578058
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameditert-butyl 2-propylidenepropanedioate
SMILESCCC=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24O4/c1-8-9-10(11(15)17-13(2,3)4)12(16)18-14(5,6)7/h9H,8H2,1-7H3
InChIKeyCSXPWVAVDQTMPQ-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-propylidenepropanedioate?
The IUPAC name of ditert-butyl 2-propylidenepropanedioate (CID 102578058) is ditert-butyl 2-propylidenepropanedioate.
What is the SMILES notation for ditert-butyl 2-propylidenepropanedioate?
The canonical SMILES for ditert-butyl 2-propylidenepropanedioate is CCC=C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-propylidenepropanedioate?
The InChIKey is CSXPWVAVDQTMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-8-9-10(11(15)17-13(2,3)4)12(16)18-14(5,6)7/h9H,8H2,1-7H3.
What are the key properties of ditert-butyl 2-propylidenepropanedioate?
ditert-butyl 2-propylidenepropanedioate has a molecular weight of 256.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-propylidenepropanedioate is sourced from PubChem (CID 102578058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).