(4R,5S)-5-iodo-4-methoxytridec-1-ene

C14H27IO — CID 102090844

IUPAC(4R,5S)-5-iodo-4-methoxytridec-1-ene
SMILESC=CC[C@@H](OC)[C@@H](I)CCCCCCCC
InChIInChI=1S/C14H27IO/c1-4-6-7-8-9-10-12-13(15)14(16-3)11-5-2/h5,13-14H,2,4,6-12H2,1,3H3/t13-,14+/m0/s1
InChIKeyPBTNCWLXCCQACM-UONOGXRCSA-N
MW338.27 g/mol
LogP5.13
Rot. Bonds11

About (4R,5S)-5-iodo-4-methoxytridec-1-ene

(4R,5S)-5-iodo-4-methoxytridec-1-ene (PubChem CID 102090844) has the molecular formula C14H27IO and a molecular weight of 338.27 g/mol. Its IUPAC name is (4R,5S)-5-iodo-4-methoxytridec-1-ene.

Molecular Properties

Compound Name(4R,5S)-5-iodo-4-methoxytridec-1-ene
PubChem CID102090844
Molecular FormulaC14H27IO
Molecular Weight338.27 g/mol
Exact Mass338.11
IUPAC Name(4R,5S)-5-iodo-4-methoxytridec-1-ene
SMILESC=CC[C@@H](OC)[C@@H](I)CCCCCCCC
InChIInChI=1S/C14H27IO/c1-4-6-7-8-9-10-12-13(15)14(16-3)11-5-2/h5,13-14H,2,4,6-12H2,1,3H3/t13-,14+/m0/s1
InChIKeyPBTNCWLXCCQACM-UONOGXRCSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.27
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-[(E)-hex-2-enoxy]-5-iodotridec-1-ene
CID 15438018
(4S,5S)-4-methoxy-5-methylnon-1-ene
CID 57218264
4-methoxynon-1-ene
CID 13284925
(2R,3S)-3-iodo-2-methoxyundecane
CID 100927296
(9R,10R)-10-ethenyl-9-methoxynonadecane
CID 102492829
4-prop-2-enylpentadec-1-ene
CID 54427529
17-prop-2-enyltetratriacontane
CID 173452630
(4S,6R)-6-methoxydodec-1-en-4-ol
CID 11095973
4-fluoropentadec-1-ene
CID 143980948
(4R)-dodec-1-en-4-ol
CID 11074077
3-methoxynon-1-ene
CID 12563924
4-ethenoxyundec-1-ene
CID 101420327

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-iodo-4-methoxytridec-1-ene?
The IUPAC name of (4R,5S)-5-iodo-4-methoxytridec-1-ene (CID 102090844) is (4R,5S)-5-iodo-4-methoxytridec-1-ene.
What is the SMILES notation for (4R,5S)-5-iodo-4-methoxytridec-1-ene?
The canonical SMILES for (4R,5S)-5-iodo-4-methoxytridec-1-ene is C=CC[C@@H](OC)[C@@H](I)CCCCCCCC.
What is the InChIKey of (4R,5S)-5-iodo-4-methoxytridec-1-ene?
The InChIKey is PBTNCWLXCCQACM-UONOGXRCSA-N. The full InChI is InChI=1S/C14H27IO/c1-4-6-7-8-9-10-12-13(15)14(16-3)11-5-2/h5,13-14H,2,4,6-12H2,1,3H3/t13-,14+/m0/s1.
What are the key properties of (4R,5S)-5-iodo-4-methoxytridec-1-ene?
(4R,5S)-5-iodo-4-methoxytridec-1-ene has a molecular weight of 338.27 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-iodo-4-methoxytridec-1-ene is sourced from PubChem (CID 102090844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).