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

C35H64O4 — CID 149434256

IUPAC[1-(3,7-dimethylocta-2,6-dienoxy)-1-oxoundecan-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCC(=O)OCC=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
InChIKeyJSGAUBMCJQYLTN-UHFFFAOYSA-N
MW548.89 g/mol
LogP10.98
Rot. Bonds27

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

[1-(3,7-dimethylocta-2,6-dienoxy)-1-oxoundecan-4-yl] tetradecanoate (PubChem CID 149434256) has the molecular formula C35H64O4 and a molecular weight of 548.89 g/mol. Its IUPAC name is [1-(3,7-dimethylocta-2,6-dienoxy)-1-oxoundecan-4-yl] tetradecanoate.

Molecular Properties

Compound Name[1-(3,7-dimethylocta-2,6-dienoxy)-1-oxoundecan-4-yl] tetradecanoate
PubChem CID149434256
Molecular FormulaC35H64O4
Molecular Weight548.89 g/mol
Exact Mass548.48
IUPAC Name[1-(3,7-dimethylocta-2,6-dienoxy)-1-oxoundecan-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCC(=O)OCC=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
InChIKeyJSGAUBMCJQYLTN-UHFFFAOYSA-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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Related Compounds

(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Hexadecanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 11246350
Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6365696
Epoxymurin-A
CID 5281161
Muricadienin
CID 101949818
Phytyl laurate
CID 24837746
Nonanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6437207
Epomusenin A
CID 10507050
Carvyl palmitate
CID 73425517
Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6450452
(E)-3,7-Dimethylocta-2,6-dien-1-yl tetradecanoate
CID 91694828
Endo-beta-1,4-mannanase
CID 168009913

Frequently Asked Questions

What is the IUPAC name of [1-(3,7-dimethylocta-2,6-dienoxy)-1-oxoundecan-4-yl] tetradecanoate?
The IUPAC name of [1-(3,7-dimethylocta-2,6-dienoxy)-1-oxoundecan-4-yl] tetradecanoate (CID 149434256) is [1-(3,7-dimethylocta-2,6-dienoxy)-1-oxoundecan-4-yl] tetradecanoate.
What is the SMILES notation for [1-(3,7-dimethylocta-2,6-dienoxy)-1-oxoundecan-4-yl] tetradecanoate?
The canonical SMILES for [1-(3,7-dimethylocta-2,6-dienoxy)-1-oxoundecan-4-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCC(=O)OCC=C(C)CCC=C(C)C.
What is the InChIKey of [1-(3,7-dimethylocta-2,6-dienoxy)-1-oxoundecan-4-yl] tetradecanoate?
The InChIKey is JSGAUBMCJQYLTN-UHFFFAOYSA-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.
What are the key properties of [1-(3,7-dimethylocta-2,6-dienoxy)-1-oxoundecan-4-yl] tetradecanoate?
[1-(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-(3,7-dimethylocta-2,6-dienoxy)-1-oxoundecan-4-yl] tetradecanoate is sourced from PubChem (CID 149434256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).