iodomethyl octadec-9-enoate

C19H35IO2 — CID 175694552

IUPACiodomethyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCI
InChIInChI=1S/C19H35IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)22-18-20/h9-10H,2-8,11-18H2,1H3
InChIKeyNZIQGJAVOWRSKL-UHFFFAOYSA-N
MW422.39 g/mol
LogP6.96
Rot. Bonds16

About iodomethyl octadec-9-enoate

iodomethyl octadec-9-enoate (PubChem CID 175694552) has the molecular formula C19H35IO2 and a molecular weight of 422.39 g/mol. Its IUPAC name is iodomethyl octadec-9-enoate.

Molecular Properties

Compound Nameiodomethyl octadec-9-enoate
PubChem CID175694552
Molecular FormulaC19H35IO2
Molecular Weight422.39 g/mol
Exact Mass422.17
IUPAC Nameiodomethyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCI
InChIInChI=1S/C19H35IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)22-18-20/h9-10H,2-8,11-18H2,1H3
InChIKeyNZIQGJAVOWRSKL-UHFFFAOYSA-N
XLogP6.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
CID 175771564
CID 175771564
[(Z)-non-2-enyl] decanoate
CID 88564768
propyl octadec-12-enoate
CID 123380222
tetracosyl (Z)-icos-11-enoate
CID 72710761
butyl (Z)-docos-13-enoate
CID 6436513
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
propyl (E)-octadec-9-enoate
CID 5463340
butyl tetradec-6-enoate
CID 123290881

Frequently Asked Questions

What is the IUPAC name of iodomethyl octadec-9-enoate?
The IUPAC name of iodomethyl octadec-9-enoate (CID 175694552) is iodomethyl octadec-9-enoate.
What is the SMILES notation for iodomethyl octadec-9-enoate?
The canonical SMILES for iodomethyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCI.
What is the InChIKey of iodomethyl octadec-9-enoate?
The InChIKey is NZIQGJAVOWRSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)22-18-20/h9-10H,2-8,11-18H2,1H3.
What are the key properties of iodomethyl octadec-9-enoate?
iodomethyl octadec-9-enoate has a molecular weight of 422.39 g/mol, XLogP of 6.96, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl octadec-9-enoate is sourced from PubChem (CID 175694552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).