ditert-butyl 2-methylpenta-2,3-dienedioate

C14H22O4 — CID 70680508

IUPACditert-butyl 2-methylpenta-2,3-dienedioate
SMILESCC(=C=CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22O4/c1-10(12(16)18-14(5,6)7)8-9-11(15)17-13(2,3)4/h9H,1-7H3
InChIKeyBAIQNWKTKOXUFU-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.77
Rot. Bonds2

About ditert-butyl 2-methylpenta-2,3-dienedioate

ditert-butyl 2-methylpenta-2,3-dienedioate (PubChem CID 70680508) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ditert-butyl 2-methylpenta-2,3-dienedioate.

Molecular Properties

Compound Nameditert-butyl 2-methylpenta-2,3-dienedioate
PubChem CID70680508
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameditert-butyl 2-methylpenta-2,3-dienedioate
SMILESCC(=C=CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22O4/c1-10(12(16)18-14(5,6)7)8-9-11(15)17-13(2,3)4/h9H,1-7H3
InChIKeyBAIQNWKTKOXUFU-UHFFFAOYSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Tert-butyl prop-2-enoate;methyl 2-methylprop-2-enoate
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CID 102131924
Tert-butyl 2-methylpenta-2,3-dienoate
CID 118169152
Tert-butyl prop-2-enoate;methyl prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-methylpenta-2,3-dienedioate?
The IUPAC name of ditert-butyl 2-methylpenta-2,3-dienedioate (CID 70680508) is ditert-butyl 2-methylpenta-2,3-dienedioate.
What is the SMILES notation for ditert-butyl 2-methylpenta-2,3-dienedioate?
The canonical SMILES for ditert-butyl 2-methylpenta-2,3-dienedioate is CC(=C=CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-methylpenta-2,3-dienedioate?
The InChIKey is BAIQNWKTKOXUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-10(12(16)18-14(5,6)7)8-9-11(15)17-13(2,3)4/h9H,1-7H3.
What are the key properties of ditert-butyl 2-methylpenta-2,3-dienedioate?
ditert-butyl 2-methylpenta-2,3-dienedioate has a molecular weight of 254.33 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-methylpenta-2,3-dienedioate is sourced from PubChem (CID 70680508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).