icos-1-enyl docos-2-enoate

C42H80O2 — CID 54494040

IUPACicos-1-enyl docos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCC=COC(=O)C=CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42(43)44-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h38-41H,3-37H2,1-2H3
InChIKeyXXUQDEUCARDLDN-UHFFFAOYSA-N
MW617.10 g/mol
LogP15.29
Rot. Bonds37

About icos-1-enyl docos-2-enoate

icos-1-enyl docos-2-enoate (PubChem CID 54494040) has the molecular formula C42H80O2 and a molecular weight of 617.10 g/mol. Its IUPAC name is icos-1-enyl docos-2-enoate.

Molecular Properties

Compound Nameicos-1-enyl docos-2-enoate
PubChem CID54494040
Molecular FormulaC42H80O2
Molecular Weight617.10 g/mol
Exact Mass616.62
IUPAC Nameicos-1-enyl docos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCC=COC(=O)C=CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42(43)44-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h38-41H,3-37H2,1-2H3
InChIKeyXXUQDEUCARDLDN-UHFFFAOYSA-N
XLogP15.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.10
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octadec-1-enyl icos-2-enoate
CID 53437848
[(Z)-oct-1-enyl] (E)-but-2-enoate
CID 101221127
ethenyl nonacos-2-enoate
CID 139682901
tetradec-1-enyl prop-2-enoate
CID 140580779
undec-2-enoyl undec-2-enoate
CID 54428963
undec-1-enyl pentanoate
CID 150139235
docos-1-enyl tetradecanoate
CID 141143815
octadec-1-enyl tetradecanoate
CID 71417711
hept-1-enyl prop-2-enoate
CID 91566435
[(E)-hexadec-1-enyl] acetate
CID 5376351
dipotassium;bis(octadec-1-enyl) butanedioate;hydride
CID 174812028
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582

Frequently Asked Questions

What is the IUPAC name of icos-1-enyl docos-2-enoate?
The IUPAC name of icos-1-enyl docos-2-enoate (CID 54494040) is icos-1-enyl docos-2-enoate.
What is the SMILES notation for icos-1-enyl docos-2-enoate?
The canonical SMILES for icos-1-enyl docos-2-enoate is CCCCCCCCCCCCCCCCCCC=COC(=O)C=CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of icos-1-enyl docos-2-enoate?
The InChIKey is XXUQDEUCARDLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42(43)44-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h38-41H,3-37H2,1-2H3.
What are the key properties of icos-1-enyl docos-2-enoate?
icos-1-enyl docos-2-enoate has a molecular weight of 617.10 g/mol, XLogP of 15.29, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icos-1-enyl docos-2-enoate is sourced from PubChem (CID 54494040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).