tridecoxycarbonyl docos-13-enoate

C36H68O4 — CID 173337853

IUPACtridecoxycarbonyl docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C36H68O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35(37)40-36(38)39-34-32-30-28-26-24-14-12-10-8-6-4-2/h16-17H,3-15,18-34H2,1-2H3
InChIKeyWUJLZXBXCIINAX-UHFFFAOYSA-N
MW564.94 g/mol
LogP12.58
Rot. Bonds31

About tridecoxycarbonyl docos-13-enoate

tridecoxycarbonyl docos-13-enoate (PubChem CID 173337853) has the molecular formula C36H68O4 and a molecular weight of 564.94 g/mol. Its IUPAC name is tridecoxycarbonyl docos-13-enoate.

Molecular Properties

Compound Nametridecoxycarbonyl docos-13-enoate
PubChem CID173337853
Molecular FormulaC36H68O4
Molecular Weight564.94 g/mol
Exact Mass564.51
IUPAC Nametridecoxycarbonyl docos-13-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)OC(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C36H68O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35(37)40-36(38)39-34-32-30-28-26-24-14-12-10-8-6-4-2/h16-17H,3-15,18-34H2,1-2H3
InChIKeyWUJLZXBXCIINAX-UHFFFAOYSA-N
XLogP12.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethoxycarbonyl octadec-9-enoate
CID 173332597
3-methylbutoxycarbonyl octadec-9-enoate
CID 173337852
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
hexadec-9-enyl decanoate
CID 54234021
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639

Frequently Asked Questions

What is the IUPAC name of tridecoxycarbonyl docos-13-enoate?
The IUPAC name of tridecoxycarbonyl docos-13-enoate (CID 173337853) is tridecoxycarbonyl docos-13-enoate.
What is the SMILES notation for tridecoxycarbonyl docos-13-enoate?
The canonical SMILES for tridecoxycarbonyl docos-13-enoate is CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(=O)OCCCCCCCCCCCCC.
What is the InChIKey of tridecoxycarbonyl docos-13-enoate?
The InChIKey is WUJLZXBXCIINAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35(37)40-36(38)39-34-32-30-28-26-24-14-12-10-8-6-4-2/h16-17H,3-15,18-34H2,1-2H3.
What are the key properties of tridecoxycarbonyl docos-13-enoate?
tridecoxycarbonyl docos-13-enoate has a molecular weight of 564.94 g/mol, XLogP of 12.58, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tridecoxycarbonyl docos-13-enoate is sourced from PubChem (CID 173337853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).