pentadecyl icos-2-enoate

C35H68O2 — CID 175935360

IUPACpentadecyl icos-2-enoate
SMILESCCCCCCCCCCCCCCCCCC=CC(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C35H68O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35(36)37-34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h31,33H,3-30,32,34H2,1-2H3
InChIKeyMTLDGAPMRAMZFS-UHFFFAOYSA-N
MW520.93 g/mol
LogP12.44
Rot. Bonds31

About pentadecyl icos-2-enoate

pentadecyl icos-2-enoate (PubChem CID 175935360) has the molecular formula C35H68O2 and a molecular weight of 520.93 g/mol. Its IUPAC name is pentadecyl icos-2-enoate.

Molecular Properties

Compound Namepentadecyl icos-2-enoate
PubChem CID175935360
Molecular FormulaC35H68O2
Molecular Weight520.93 g/mol
Exact Mass520.52
IUPAC Namepentadecyl icos-2-enoate
SMILESCCCCCCCCCCCCCCCCCC=CC(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C35H68O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35(36)37-34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h31,33H,3-30,32,34H2,1-2H3
InChIKeyMTLDGAPMRAMZFS-UHFFFAOYSA-N
XLogP12.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.93
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

heptyl icos-2-enoate
CID 91580884
dodecyl octadec-2-enoate
CID 71338613
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
butyl icos-2-enoate
CID 91561454
bis[(E)-octadec-9-enyl] (E)-but-2-enedioate
CID 6436864
bis(dodec-7-enyl) (Z)-but-2-enedioate
CID 175499448
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
nonyl 5-acetyloxypent-2-enoate
CID 54396118
9,10-dioxooctadecyl hex-2-enoate
CID 71338103
didodecyl (Z)-but-2-enedioate
CID 5354846

Frequently Asked Questions

What is the IUPAC name of pentadecyl icos-2-enoate?
The IUPAC name of pentadecyl icos-2-enoate (CID 175935360) is pentadecyl icos-2-enoate.
What is the SMILES notation for pentadecyl icos-2-enoate?
The canonical SMILES for pentadecyl icos-2-enoate is CCCCCCCCCCCCCCCCCC=CC(=O)OCCCCCCCCCCCCCCC.
What is the InChIKey of pentadecyl icos-2-enoate?
The InChIKey is MTLDGAPMRAMZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35(36)37-34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h31,33H,3-30,32,34H2,1-2H3.
What are the key properties of pentadecyl icos-2-enoate?
pentadecyl icos-2-enoate has a molecular weight of 520.93 g/mol, XLogP of 12.44, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl icos-2-enoate is sourced from PubChem (CID 175935360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).