5-O-pent-4-enyl 1-O-propyl pentanedioate

C13H22O4 — CID 91706414

IUPAC5-O-pent-4-enyl 1-O-propyl pentanedioate
SMILESC=CCCCOC(=O)CCCC(=O)OCCC
InChIInChI=1S/C13H22O4/c1-3-5-6-11-17-13(15)9-7-8-12(14)16-10-4-2/h3H,1,4-11H2,2H3
InChIKeyHVTMSOCRRHZMTE-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.62
Rot. Bonds10

About 5-O-pent-4-enyl 1-O-propyl pentanedioate

5-O-pent-4-enyl 1-O-propyl pentanedioate (PubChem CID 91706414) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 5-O-pent-4-enyl 1-O-propyl pentanedioate.

Molecular Properties

Compound Name5-O-pent-4-enyl 1-O-propyl pentanedioate
PubChem CID91706414
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name5-O-pent-4-enyl 1-O-propyl pentanedioate
SMILESC=CCCCOC(=O)CCCC(=O)OCCC
InChIInChI=1S/C13H22O4/c1-3-5-6-11-17-13(15)9-7-8-12(14)16-10-4-2/h3H,1,4-11H2,2H3
InChIKeyHVTMSOCRRHZMTE-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.62
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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Related Compounds

Ethyl 5-hexenoate
CID 6420258
Diallyl glutarate
CID 12429694
5-Hexenyl butyrate
CID 551419
Hex-5-enoic acid hex-5-enyl ester
CID 12613775
Glutaric acid, di(3-methylbut-3-enyl) ester
CID 91694432
Glutaric acid, di(but-3-en-2-yl) ester
CID 91705687
Glutaric acid, hex-5-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734251
Glutaric acid, hepta-1,6-dien-4-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734355
Glutaric acid, hex-5-en-1-yl 2,2,3,3-tetrafluoropropyl ester
CID 91736434
Glutaric acid, hex-5-en-1-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91742887
Adipic acid, pent-4-enyl propyl ester
CID 91694554
Glutaric acid, di(pent-4-enyl) ester
CID 91694556

Frequently Asked Questions

What is the IUPAC name of 5-O-pent-4-enyl 1-O-propyl pentanedioate?
The IUPAC name of 5-O-pent-4-enyl 1-O-propyl pentanedioate (CID 91706414) is 5-O-pent-4-enyl 1-O-propyl pentanedioate.
What is the SMILES notation for 5-O-pent-4-enyl 1-O-propyl pentanedioate?
The canonical SMILES for 5-O-pent-4-enyl 1-O-propyl pentanedioate is C=CCCCOC(=O)CCCC(=O)OCCC.
What is the InChIKey of 5-O-pent-4-enyl 1-O-propyl pentanedioate?
The InChIKey is HVTMSOCRRHZMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-6-11-17-13(15)9-7-8-12(14)16-10-4-2/h3H,1,4-11H2,2H3.
What are the key properties of 5-O-pent-4-enyl 1-O-propyl pentanedioate?
5-O-pent-4-enyl 1-O-propyl pentanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.62, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-pent-4-enyl 1-O-propyl pentanedioate is sourced from PubChem (CID 91706414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).