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

C21H38O4 — CID 91694615

IUPAC1-O-[(E)-dec-4-enyl] 4-O-heptan-2-yl butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OC(C)CCCCC
InChIInChI=1S/C21H38O4/c1-4-6-8-9-10-11-12-14-18-24-20(22)16-17-21(23)25-19(3)15-13-7-5-2/h10-11,19H,4-9,12-18H2,1-3H3/b11-10+
InChIKeyXSVGMXNESRERPA-ZHACJKMWSA-N
MW354.53 g/mol
LogP5.74
Rot. Bonds16

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

1-O-[(E)-dec-4-enyl] 4-O-heptan-2-yl butanedioate (PubChem CID 91694615) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-O-[(E)-dec-4-enyl] 4-O-heptan-2-yl butanedioate.

Molecular Properties

Compound Name1-O-[(E)-dec-4-enyl] 4-O-heptan-2-yl butanedioate
PubChem CID91694615
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name1-O-[(E)-dec-4-enyl] 4-O-heptan-2-yl butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OC(C)CCCCC
InChIInChI=1S/C21H38O4/c1-4-6-8-9-10-11-12-14-18-24-20(22)16-17-21(23)25-19(3)15-13-7-5-2/h10-11,19H,4-9,12-18H2,1-3H3/b11-10+
InChIKeyXSVGMXNESRERPA-ZHACJKMWSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.74
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)-dec-4-enyl] 4-O-heptan-2-yl butanedioate?
The IUPAC name of 1-O-[(E)-dec-4-enyl] 4-O-heptan-2-yl butanedioate (CID 91694615) is 1-O-[(E)-dec-4-enyl] 4-O-heptan-2-yl butanedioate.
What is the SMILES notation for 1-O-[(E)-dec-4-enyl] 4-O-heptan-2-yl butanedioate?
The canonical SMILES for 1-O-[(E)-dec-4-enyl] 4-O-heptan-2-yl butanedioate is CCCCC/C=C/CCCOC(=O)CCC(=O)OC(C)CCCCC.
What is the InChIKey of 1-O-[(E)-dec-4-enyl] 4-O-heptan-2-yl butanedioate?
The InChIKey is XSVGMXNESRERPA-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-6-8-9-10-11-12-14-18-24-20(22)16-17-21(23)25-19(3)15-13-7-5-2/h10-11,19H,4-9,12-18H2,1-3H3/b11-10+.
What are the key properties of 1-O-[(E)-dec-4-enyl] 4-O-heptan-2-yl butanedioate?
1-O-[(E)-dec-4-enyl] 4-O-heptan-2-yl butanedioate has a molecular weight of 354.53 g/mol, XLogP of 5.74, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-dec-4-enyl] 4-O-heptan-2-yl butanedioate is sourced from PubChem (CID 91694615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).