ditert-butyl (2R)-2-(2-methylidenepentyl)butanedioate

C18H32O4 — CID 89245069

IUPACditert-butyl (2R)-2-(2-methylidenepentyl)butanedioate
SMILESC=C(CCC)C[C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32O4/c1-9-10-13(2)11-14(16(20)22-18(6,7)8)12-15(19)21-17(3,4)5/h14H,2,9-12H2,1,3-8H3/t14-/m1/s1
InChIKeyNJVCNWAUPDQHTA-CQSZACIVSA-N
MW312.45 g/mol
LogP4.42
Rot. Bonds7

About ditert-butyl (2R)-2-(2-methylidenepentyl)butanedioate

ditert-butyl (2R)-2-(2-methylidenepentyl)butanedioate (PubChem CID 89245069) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is ditert-butyl (2R)-2-(2-methylidenepentyl)butanedioate.

Molecular Properties

Compound Nameditert-butyl (2R)-2-(2-methylidenepentyl)butanedioate
PubChem CID89245069
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Nameditert-butyl (2R)-2-(2-methylidenepentyl)butanedioate
SMILESC=C(CCC)C[C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32O4/c1-9-10-13(2)11-14(16(20)22-18(6,7)8)12-15(19)21-17(3,4)5/h14H,2,9-12H2,1,3-8H3/t14-/m1/s1
InChIKeyNJVCNWAUPDQHTA-CQSZACIVSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-(2-methylidenepentyl)butanedioate?
The IUPAC name of ditert-butyl (2R)-2-(2-methylidenepentyl)butanedioate (CID 89245069) is ditert-butyl (2R)-2-(2-methylidenepentyl)butanedioate.
What is the SMILES notation for ditert-butyl (2R)-2-(2-methylidenepentyl)butanedioate?
The canonical SMILES for ditert-butyl (2R)-2-(2-methylidenepentyl)butanedioate is C=C(CCC)C[C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R)-2-(2-methylidenepentyl)butanedioate?
The InChIKey is NJVCNWAUPDQHTA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H32O4/c1-9-10-13(2)11-14(16(20)22-18(6,7)8)12-15(19)21-17(3,4)5/h14H,2,9-12H2,1,3-8H3/t14-/m1/s1.
What are the key properties of ditert-butyl (2R)-2-(2-methylidenepentyl)butanedioate?
ditert-butyl (2R)-2-(2-methylidenepentyl)butanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.42, 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-(2-methylidenepentyl)butanedioate is sourced from PubChem (CID 89245069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).