1-O-[(E)-but-2-enyl] 4-O-heptan-2-yl butanedioate

C15H26O4 — CID 91701505

IUPAC1-O-[(E)-but-2-enyl] 4-O-heptan-2-yl butanedioate
SMILESC/C=C/COC(=O)CCC(=O)OC(C)CCCCC
InChIInChI=1S/C15H26O4/c1-4-6-8-9-13(3)19-15(17)11-10-14(16)18-12-7-5-2/h5,7,13H,4,6,8-12H2,1-3H3/b7-5+
InChIKeyCYEBCJZCTURGSY-FNORWQNLSA-N
MW270.37 g/mol
LogP3.40
Rot. Bonds10

About 1-O-[(E)-but-2-enyl] 4-O-heptan-2-yl butanedioate

1-O-[(E)-but-2-enyl] 4-O-heptan-2-yl butanedioate (PubChem CID 91701505) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-O-[(E)-but-2-enyl] 4-O-heptan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-[(E)-but-2-enyl] 4-O-heptan-2-yl butanedioate
PubChem CID91701505
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name1-O-[(E)-but-2-enyl] 4-O-heptan-2-yl butanedioate
SMILESC/C=C/COC(=O)CCC(=O)OC(C)CCCCC
InChIInChI=1S/C15H26O4/c1-4-6-8-9-13(3)19-15(17)11-10-14(16)18-12-7-5-2/h5,7,13H,4,6,8-12H2,1-3H3/b7-5+
InChIKeyCYEBCJZCTURGSY-FNORWQNLSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.40
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 1-O-[(E)-but-2-enyl] 4-O-heptan-2-yl butanedioate?
The IUPAC name of 1-O-[(E)-but-2-enyl] 4-O-heptan-2-yl butanedioate (CID 91701505) is 1-O-[(E)-but-2-enyl] 4-O-heptan-2-yl butanedioate.
What is the SMILES notation for 1-O-[(E)-but-2-enyl] 4-O-heptan-2-yl butanedioate?
The canonical SMILES for 1-O-[(E)-but-2-enyl] 4-O-heptan-2-yl butanedioate is C/C=C/COC(=O)CCC(=O)OC(C)CCCCC.
What is the InChIKey of 1-O-[(E)-but-2-enyl] 4-O-heptan-2-yl butanedioate?
The InChIKey is CYEBCJZCTURGSY-FNORWQNLSA-N. The full InChI is InChI=1S/C15H26O4/c1-4-6-8-9-13(3)19-15(17)11-10-14(16)18-12-7-5-2/h5,7,13H,4,6,8-12H2,1-3H3/b7-5+.
What are the key properties of 1-O-[(E)-but-2-enyl] 4-O-heptan-2-yl butanedioate?
1-O-[(E)-but-2-enyl] 4-O-heptan-2-yl butanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-but-2-enyl] 4-O-heptan-2-yl butanedioate is sourced from PubChem (CID 91701505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).