[1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-oxoundecan-4-yl] tetradecanoate

C35H64O4 — CID 87885048

IUPAC[1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-oxoundecan-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C35H64O4/c1-6-8-10-12-13-14-15-16-17-19-21-26-35(37)39-33(25-20-18-11-9-7-2)27-28-34(36)38-30-29-32(5)24-22-23-31(3)4/h23,29,33H,6-22,24-28,30H2,1-5H3/b32-29+
InChIKeyJSGAUBMCJQYLTN-UUDCSCGESA-N
MW548.89 g/mol
LogP10.98
Rot. Bonds27

About [1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-oxoundecan-4-yl] tetradecanoate

[1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-oxoundecan-4-yl] tetradecanoate (PubChem CID 87885048) has the molecular formula C35H64O4 and a molecular weight of 548.89 g/mol. Its IUPAC name is [1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-oxoundecan-4-yl] tetradecanoate.

Molecular Properties

Compound Name[1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-oxoundecan-4-yl] tetradecanoate
PubChem CID87885048
Molecular FormulaC35H64O4
Molecular Weight548.89 g/mol
Exact Mass548.48
IUPAC Name[1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-oxoundecan-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C35H64O4/c1-6-8-10-12-13-14-15-16-17-19-21-26-35(37)39-33(25-20-18-11-9-7-2)27-28-34(36)38-30-29-32(5)24-22-23-31(3)4/h23,29,33H,6-22,24-28,30H2,1-5H3/b32-29+
InChIKeyJSGAUBMCJQYLTN-UUDCSCGESA-N
XLogP10.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.89
LogP ≤ 510.98
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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-oxoundecan-4-yl] tetradecanoate?
The IUPAC name of [1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-oxoundecan-4-yl] tetradecanoate (CID 87885048) is [1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-oxoundecan-4-yl] tetradecanoate.
What is the SMILES notation for [1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-oxoundecan-4-yl] tetradecanoate?
The canonical SMILES for [1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-oxoundecan-4-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-oxoundecan-4-yl] tetradecanoate?
The InChIKey is JSGAUBMCJQYLTN-UUDCSCGESA-N. The full InChI is InChI=1S/C35H64O4/c1-6-8-10-12-13-14-15-16-17-19-21-26-35(37)39-33(25-20-18-11-9-7-2)27-28-34(36)38-30-29-32(5)24-22-23-31(3)4/h23,29,33H,6-22,24-28,30H2,1-5H3/b32-29+.
What are the key properties of [1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-oxoundecan-4-yl] tetradecanoate?
[1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-oxoundecan-4-yl] tetradecanoate has a molecular weight of 548.89 g/mol, XLogP of 10.98, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-oxoundecan-4-yl] tetradecanoate is sourced from PubChem (CID 87885048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).