ditert-butyl (2R)-2-pent-4-enylbutanedioate

C17H30O4 — CID 58311383

IUPACditert-butyl (2R)-2-pent-4-enylbutanedioate
SMILESC=CCCC[C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30O4/c1-8-9-10-11-13(15(19)21-17(5,6)7)12-14(18)20-16(2,3)4/h8,13H,1,9-12H2,2-7H3/t13-/m1/s1
InChIKeyOCXMQEZUCMZFNT-CYBMUJFWSA-N
MW298.42 g/mol
LogP4.03
Rot. Bonds7

About ditert-butyl (2R)-2-pent-4-enylbutanedioate

ditert-butyl (2R)-2-pent-4-enylbutanedioate (PubChem CID 58311383) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is ditert-butyl (2R)-2-pent-4-enylbutanedioate.

Molecular Properties

Compound Nameditert-butyl (2R)-2-pent-4-enylbutanedioate
PubChem CID58311383
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Nameditert-butyl (2R)-2-pent-4-enylbutanedioate
SMILESC=CCCC[C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30O4/c1-8-9-10-11-13(15(19)21-17(5,6)7)12-14(18)20-16(2,3)4/h8,13H,1,9-12H2,2-7H3/t13-/m1/s1
InChIKeyOCXMQEZUCMZFNT-CYBMUJFWSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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': 'Aliphatic_long_chain', '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 (2R)-2-pent-4-enylbutanedioate?
The IUPAC name of ditert-butyl (2R)-2-pent-4-enylbutanedioate (CID 58311383) is ditert-butyl (2R)-2-pent-4-enylbutanedioate.
What is the SMILES notation for ditert-butyl (2R)-2-pent-4-enylbutanedioate?
The canonical SMILES for ditert-butyl (2R)-2-pent-4-enylbutanedioate is C=CCCC[C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R)-2-pent-4-enylbutanedioate?
The InChIKey is OCXMQEZUCMZFNT-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H30O4/c1-8-9-10-11-13(15(19)21-17(5,6)7)12-14(18)20-16(2,3)4/h8,13H,1,9-12H2,2-7H3/t13-/m1/s1.
What are the key properties of ditert-butyl (2R)-2-pent-4-enylbutanedioate?
ditert-butyl (2R)-2-pent-4-enylbutanedioate has a molecular weight of 298.42 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R)-2-pent-4-enylbutanedioate is sourced from PubChem (CID 58311383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).