ditert-butyl 2-(4-methylpent-4-enyl)propanedioate

C17H30O4 — CID 11347065

IUPACditert-butyl 2-(4-methylpent-4-enyl)propanedioate
SMILESC=C(C)CCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30O4/c1-12(2)10-9-11-13(14(18)20-16(3,4)5)15(19)21-17(6,7)8/h13H,1,9-11H2,2-8H3
InChIKeyIOWRDTWNNKVRBV-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.03
Rot. Bonds6

About ditert-butyl 2-(4-methylpent-4-enyl)propanedioate

ditert-butyl 2-(4-methylpent-4-enyl)propanedioate (PubChem CID 11347065) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is ditert-butyl 2-(4-methylpent-4-enyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(4-methylpent-4-enyl)propanedioate
PubChem CID11347065
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Nameditert-butyl 2-(4-methylpent-4-enyl)propanedioate
SMILESC=C(C)CCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30O4/c1-12(2)10-9-11-13(14(18)20-16(3,4)5)15(19)21-17(6,7)8/h13H,1,9-11H2,2-8H3
InChIKeyIOWRDTWNNKVRBV-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.03
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'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(4-methylpent-4-enyl)propanedioate?
The IUPAC name of ditert-butyl 2-(4-methylpent-4-enyl)propanedioate (CID 11347065) is ditert-butyl 2-(4-methylpent-4-enyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-(4-methylpent-4-enyl)propanedioate?
The canonical SMILES for ditert-butyl 2-(4-methylpent-4-enyl)propanedioate is C=C(C)CCCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(4-methylpent-4-enyl)propanedioate?
The InChIKey is IOWRDTWNNKVRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-12(2)10-9-11-13(14(18)20-16(3,4)5)15(19)21-17(6,7)8/h13H,1,9-11H2,2-8H3.
What are the key properties of ditert-butyl 2-(4-methylpent-4-enyl)propanedioate?
ditert-butyl 2-(4-methylpent-4-enyl)propanedioate has a molecular weight of 298.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(4-methylpent-4-enyl)propanedioate is sourced from PubChem (CID 11347065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).