4-O-pent-4-en-2-yl 1-O-tridecyl (E)-but-2-enedioate

C22H38O4 — CID 91694892

IUPAC4-O-pent-4-en-2-yl 1-O-tridecyl (E)-but-2-enedioate
SMILESC=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C22H38O4/c1-4-6-7-8-9-10-11-12-13-14-15-19-25-21(23)17-18-22(24)26-20(3)16-5-2/h5,17-18,20H,2,4,6-16,19H2,1,3H3/b18-17+
InChIKeyUBCSVUIMOSQVRF-ISLYRVAYSA-N
MW366.54 g/mol
LogP5.90
Rot. Bonds17

About 4-O-pent-4-en-2-yl 1-O-tridecyl (E)-but-2-enedioate

4-O-pent-4-en-2-yl 1-O-tridecyl (E)-but-2-enedioate (PubChem CID 91694892) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 4-O-pent-4-en-2-yl 1-O-tridecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-pent-4-en-2-yl 1-O-tridecyl (E)-but-2-enedioate
PubChem CID91694892
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name4-O-pent-4-en-2-yl 1-O-tridecyl (E)-but-2-enedioate
SMILESC=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C22H38O4/c1-4-6-7-8-9-10-11-12-13-14-15-19-25-21(23)17-18-22(24)26-20(3)16-5-2/h5,17-18,20H,2,4,6-16,19H2,1,3H3/b18-17+
InChIKeyUBCSVUIMOSQVRF-ISLYRVAYSA-N
XLogP5.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.90
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-pent-4-en-2-yl 1-O-tridecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-pent-4-en-2-yl 1-O-tridecyl (E)-but-2-enedioate (CID 91694892) is 4-O-pent-4-en-2-yl 1-O-tridecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-pent-4-en-2-yl 1-O-tridecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-pent-4-en-2-yl 1-O-tridecyl (E)-but-2-enedioate is C=CCC(C)OC(=O)/C=C/C(=O)OCCCCCCCCCCCCC.
What is the InChIKey of 4-O-pent-4-en-2-yl 1-O-tridecyl (E)-but-2-enedioate?
The InChIKey is UBCSVUIMOSQVRF-ISLYRVAYSA-N. The full InChI is InChI=1S/C22H38O4/c1-4-6-7-8-9-10-11-12-13-14-15-19-25-21(23)17-18-22(24)26-20(3)16-5-2/h5,17-18,20H,2,4,6-16,19H2,1,3H3/b18-17+.
What are the key properties of 4-O-pent-4-en-2-yl 1-O-tridecyl (E)-but-2-enedioate?
4-O-pent-4-en-2-yl 1-O-tridecyl (E)-but-2-enedioate has a molecular weight of 366.54 g/mol, XLogP of 5.90, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-pent-4-en-2-yl 1-O-tridecyl (E)-but-2-enedioate is sourced from PubChem (CID 91694892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).