dipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate

C14H24O4 — CID 134607603

IUPACdipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate
SMILESCC(C)OC(=O)C(=CC(C)(C)C)C(=O)OC(C)C
InChIInChI=1S/C14H24O4/c1-9(2)17-12(15)11(8-14(5,6)7)13(16)18-10(3)4/h8-10H,1-7H3
InChIKeyFEYISELTJVHOJE-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds4

About dipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate

dipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate (PubChem CID 134607603) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is dipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate
PubChem CID134607603
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namedipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate
SMILESCC(C)OC(=O)C(=CC(C)(C)C)C(=O)OC(C)C
InChIInChI=1S/C14H24O4/c1-9(2)17-12(15)11(8-14(5,6)7)13(16)18-10(3)4/h8-10H,1-7H3
InChIKeyFEYISELTJVHOJE-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.86
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 dipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate?
The IUPAC name of dipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate (CID 134607603) is dipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate is CC(C)OC(=O)C(=CC(C)(C)C)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate?
The InChIKey is FEYISELTJVHOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-9(2)17-12(15)11(8-14(5,6)7)13(16)18-10(3)4/h8-10H,1-7H3.
What are the key properties of dipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate?
dipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(2,2-dimethylpropylidene)propanedioate is sourced from PubChem (CID 134607603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).