octadec-1-enyl icos-2-enoate

C38H72O2 — CID 53437848

IUPACoctadec-1-enyl icos-2-enoate
SMILESCCCCCCCCCCCCCCCCC=COC(=O)C=CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h34-37H,3-33H2,1-2H3
InChIKeyHYAVVCFXEHQUHQ-UHFFFAOYSA-N
MW560.99 g/mol
LogP13.73
Rot. Bonds33

About octadec-1-enyl icos-2-enoate

octadec-1-enyl icos-2-enoate (PubChem CID 53437848) has the molecular formula C38H72O2 and a molecular weight of 560.99 g/mol. Its IUPAC name is octadec-1-enyl icos-2-enoate.

Molecular Properties

Compound Nameoctadec-1-enyl icos-2-enoate
PubChem CID53437848
Molecular FormulaC38H72O2
Molecular Weight560.99 g/mol
Exact Mass560.55
IUPAC Nameoctadec-1-enyl icos-2-enoate
SMILESCCCCCCCCCCCCCCCCC=COC(=O)C=CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h34-37H,3-33H2,1-2H3
InChIKeyHYAVVCFXEHQUHQ-UHFFFAOYSA-N
XLogP13.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.99
LogP ≤ 513.73
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

icos-1-enyl docos-2-enoate
CID 54494040
[(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 octadec-1-enyl icos-2-enoate?
The IUPAC name of octadec-1-enyl icos-2-enoate (CID 53437848) is octadec-1-enyl icos-2-enoate.
What is the SMILES notation for octadec-1-enyl icos-2-enoate?
The canonical SMILES for octadec-1-enyl icos-2-enoate is CCCCCCCCCCCCCCCCC=COC(=O)C=CCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadec-1-enyl icos-2-enoate?
The InChIKey is HYAVVCFXEHQUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h34-37H,3-33H2,1-2H3.
What are the key properties of octadec-1-enyl icos-2-enoate?
octadec-1-enyl icos-2-enoate has a molecular weight of 560.99 g/mol, XLogP of 13.73, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-1-enyl icos-2-enoate is sourced from PubChem (CID 53437848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).