4-O-(2-methylpropyl) 1-O-pent-4-enyl butanedioate

C13H22O4 — CID 91701744

IUPAC4-O-(2-methylpropyl) 1-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C13H22O4/c1-4-5-6-9-16-12(14)7-8-13(15)17-10-11(2)3/h4,11H,1,5-10H2,2-3H3
InChIKeyFMNNPNJHLZSGMJ-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.48
Rot. Bonds9

About 4-O-(2-methylpropyl) 1-O-pent-4-enyl butanedioate

4-O-(2-methylpropyl) 1-O-pent-4-enyl butanedioate (PubChem CID 91701744) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-O-(2-methylpropyl) 1-O-pent-4-enyl butanedioate.

Molecular Properties

Compound Name4-O-(2-methylpropyl) 1-O-pent-4-enyl butanedioate
PubChem CID91701744
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-O-(2-methylpropyl) 1-O-pent-4-enyl butanedioate
SMILESC=CCCCOC(=O)CCC(=O)OCC(C)C
InChIInChI=1S/C13H22O4/c1-4-5-6-9-16-12(14)7-8-13(15)17-10-11(2)3/h4,11H,1,5-10H2,2-3H3
InChIKeyFMNNPNJHLZSGMJ-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.48
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 4-O-(2-methylpropyl) 1-O-pent-4-enyl butanedioate?
The IUPAC name of 4-O-(2-methylpropyl) 1-O-pent-4-enyl butanedioate (CID 91701744) is 4-O-(2-methylpropyl) 1-O-pent-4-enyl butanedioate.
What is the SMILES notation for 4-O-(2-methylpropyl) 1-O-pent-4-enyl butanedioate?
The canonical SMILES for 4-O-(2-methylpropyl) 1-O-pent-4-enyl butanedioate is C=CCCCOC(=O)CCC(=O)OCC(C)C.
What is the InChIKey of 4-O-(2-methylpropyl) 1-O-pent-4-enyl butanedioate?
The InChIKey is FMNNPNJHLZSGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-5-6-9-16-12(14)7-8-13(15)17-10-11(2)3/h4,11H,1,5-10H2,2-3H3.
What are the key properties of 4-O-(2-methylpropyl) 1-O-pent-4-enyl butanedioate?
4-O-(2-methylpropyl) 1-O-pent-4-enyl butanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylpropyl) 1-O-pent-4-enyl butanedioate is sourced from PubChem (CID 91701744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).