[(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate

C22H39IO3 — CID 132566052

IUPAC[(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1C[C@@H](CCCCCCCCCCCCC)O[C@@H](CI)C1
InChIInChI=1S/C22H39IO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-16-20(26-22(24)4-2)17-21(18-23)25-19/h4,19-21H,2-3,5-18H2,1H3/t19-,20+,21-/m1/s1
InChIKeyALNOAKMRISZCOS-QHAWAJNXSA-N
MW478.46 g/mol
LogP6.77
Rot. Bonds15

About [(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate

[(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate (PubChem CID 132566052) has the molecular formula C22H39IO3 and a molecular weight of 478.46 g/mol. Its IUPAC name is [(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate
PubChem CID132566052
Molecular FormulaC22H39IO3
Molecular Weight478.46 g/mol
Exact Mass478.19
IUPAC Name[(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate
SMILESC=CC(=O)O[C@H]1C[C@@H](CCCCCCCCCCCCC)O[C@@H](CI)C1
InChIInChI=1S/C22H39IO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-16-20(26-22(24)4-2)17-21(18-23)25-19/h4,19-21H,2-3,5-18H2,1H3/t19-,20+,21-/m1/s1
InChIKeyALNOAKMRISZCOS-QHAWAJNXSA-N
XLogP6.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.46
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate with MolForge

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Related Compounds

(4-decoxycyclohexyl) prop-2-enoate
CID 141237314
(3-butyloxiran-2-yl) prop-2-enoate
CID 22415913
10-(3-pentyloxiran-2-yl)decyl prop-2-enoate
CID 141175333
(4-butyl-3,3-dimethylcyclopentyl) prop-2-enoate
CID 129100429
2-heptyl-4-methyloxetane
CID 174470649
(3-ethyl-5-methylcyclohexyl) prop-2-enoate
CID 89367928
(4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one
CID 46830433
(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690
(4-ethyl-3-propylcyclohexyl) prop-2-enoate
CID 166969439
(6-ethyloxan-3-yl) prop-2-enoate
CID 145009692
[(2S,4S,6S)-2-tert-butyl-6-hexyl-1,3-dioxan-4-yl] acetate
CID 10016861
decyl prop-2-eneperoxoate
CID 151851991

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate?
The IUPAC name of [(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate (CID 132566052) is [(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate.
What is the SMILES notation for [(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate?
The canonical SMILES for [(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate is C=CC(=O)O[C@H]1C[C@@H](CCCCCCCCCCCCC)O[C@@H](CI)C1.
What is the InChIKey of [(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate?
The InChIKey is ALNOAKMRISZCOS-QHAWAJNXSA-N. The full InChI is InChI=1S/C22H39IO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-16-20(26-22(24)4-2)17-21(18-23)25-19/h4,19-21H,2-3,5-18H2,1H3/t19-,20+,21-/m1/s1.
What are the key properties of [(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate?
[(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate has a molecular weight of 478.46 g/mol, XLogP of 6.77, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate is sourced from PubChem (CID 132566052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).