[2,4-dimethyl-3-[(Z)-octadec-9-enoyl]oxypentan-2-yl] (E)-nonadec-10-enoate

C44H82O4 — CID 6435041

IUPAC[2,4-dimethyl-3-[(Z)-octadec-9-enoyl]oxypentan-2-yl] (E)-nonadec-10-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C(C)C)C(C)(C)OC(=O)CCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C44H82O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42(46)48-44(5,6)43(40(3)4)47-41(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,40,43H,7-20,25-39H2,1-6H3/b23-21+,24-22-
InChIKeyUOYWWHIVSIOWMI-CFPQKXLCSA-N
MW675.14 g/mol
LogP14.34
Rot. Bonds35

About [2,4-dimethyl-3-[(Z)-octadec-9-enoyl]oxypentan-2-yl] (E)-nonadec-10-enoate

[2,4-dimethyl-3-[(Z)-octadec-9-enoyl]oxypentan-2-yl] (E)-nonadec-10-enoate (PubChem CID 6435041) has the molecular formula C44H82O4 and a molecular weight of 675.14 g/mol. Its IUPAC name is [2,4-dimethyl-3-[(Z)-octadec-9-enoyl]oxypentan-2-yl] (E)-nonadec-10-enoate.

Molecular Properties

Compound Name[2,4-dimethyl-3-[(Z)-octadec-9-enoyl]oxypentan-2-yl] (E)-nonadec-10-enoate
PubChem CID6435041
Molecular FormulaC44H82O4
Molecular Weight675.14 g/mol
Exact Mass674.62
IUPAC Name[2,4-dimethyl-3-[(Z)-octadec-9-enoyl]oxypentan-2-yl] (E)-nonadec-10-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C(C)C)C(C)(C)OC(=O)CCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C44H82O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42(46)48-44(5,6)43(40(3)4)47-41(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,40,43H,7-20,25-39H2,1-6H3/b23-21+,24-22-
InChIKeyUOYWWHIVSIOWMI-CFPQKXLCSA-N
XLogP14.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.14
LogP ≤ 514.34
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 [2,4-dimethyl-3-[(Z)-octadec-9-enoyl]oxypentan-2-yl] (E)-nonadec-10-enoate?
The IUPAC name of [2,4-dimethyl-3-[(Z)-octadec-9-enoyl]oxypentan-2-yl] (E)-nonadec-10-enoate (CID 6435041) is [2,4-dimethyl-3-[(Z)-octadec-9-enoyl]oxypentan-2-yl] (E)-nonadec-10-enoate.
What is the SMILES notation for [2,4-dimethyl-3-[(Z)-octadec-9-enoyl]oxypentan-2-yl] (E)-nonadec-10-enoate?
The canonical SMILES for [2,4-dimethyl-3-[(Z)-octadec-9-enoyl]oxypentan-2-yl] (E)-nonadec-10-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(C(C)C)C(C)(C)OC(=O)CCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of [2,4-dimethyl-3-[(Z)-octadec-9-enoyl]oxypentan-2-yl] (E)-nonadec-10-enoate?
The InChIKey is UOYWWHIVSIOWMI-CFPQKXLCSA-N. The full InChI is InChI=1S/C44H82O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42(46)48-44(5,6)43(40(3)4)47-41(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24,40,43H,7-20,25-39H2,1-6H3/b23-21+,24-22-.
What are the key properties of [2,4-dimethyl-3-[(Z)-octadec-9-enoyl]oxypentan-2-yl] (E)-nonadec-10-enoate?
[2,4-dimethyl-3-[(Z)-octadec-9-enoyl]oxypentan-2-yl] (E)-nonadec-10-enoate has a molecular weight of 675.14 g/mol, XLogP of 14.34, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethyl-3-[(Z)-octadec-9-enoyl]oxypentan-2-yl] (E)-nonadec-10-enoate is sourced from PubChem (CID 6435041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).