4-[(E)-hex-2-enoxy]-5-iodotridec-1-ene

C19H35IO — CID 15438018

IUPAC4-[(E)-hex-2-enoxy]-5-iodotridec-1-ene
SMILESC=CCC(OC/C=C/CCC)C(I)CCCCCCCC
InChIInChI=1S/C19H35IO/c1-4-7-9-11-12-13-16-18(20)19(15-6-3)21-17-14-10-8-5-2/h6,10,14,18-19H,3-5,7-9,11-13,15-17H2,1-2H3/b14-10+
InChIKeyVGJYIKHHPIBLTP-GXDHUFHOSA-N
MW406.39 g/mol
LogP6.86
Rot. Bonds15

About 4-[(E)-hex-2-enoxy]-5-iodotridec-1-ene

4-[(E)-hex-2-enoxy]-5-iodotridec-1-ene (PubChem CID 15438018) has the molecular formula C19H35IO and a molecular weight of 406.39 g/mol. Its IUPAC name is 4-[(E)-hex-2-enoxy]-5-iodotridec-1-ene.

Molecular Properties

Compound Name4-[(E)-hex-2-enoxy]-5-iodotridec-1-ene
PubChem CID15438018
Molecular FormulaC19H35IO
Molecular Weight406.39 g/mol
Exact Mass406.17
IUPAC Name4-[(E)-hex-2-enoxy]-5-iodotridec-1-ene
SMILESC=CCC(OC/C=C/CCC)C(I)CCCCCCCC
InChIInChI=1S/C19H35IO/c1-4-7-9-11-12-13-16-18(20)19(15-6-3)21-17-14-10-8-5-2/h6,10,14,18-19H,3-5,7-9,11-13,15-17H2,1-2H3/b14-10+
InChIKeyVGJYIKHHPIBLTP-GXDHUFHOSA-N
XLogP6.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 56.86
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

(4R,5S)-5-iodo-4-methoxytridec-1-ene
CID 102090844
7-prop-2-enyldodec-4-ene
CID 173342323
4-prop-2-enoxydecane
CID 102003307
4-fluoropentadec-1-ene
CID 143980948
1,1-bis(prop-2-enoxy)nonane
CID 123908723
4-ethenoxyundec-1-ene
CID 101420327
(4R)-4-(methoxymethoxy)undec-1-ene
CID 102130866
17-prop-2-enyltetratriacontane
CID 173452630
4-prop-2-enylpentadec-1-ene
CID 54427529
4-methoxynon-1-ene
CID 13284925
1-prop-2-enoxyundec-2-ene
CID 162942387
(3S,4S)-3,4-bis(prop-2-enoxy)dec-1-yne
CID 11107774

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hex-2-enoxy]-5-iodotridec-1-ene?
The IUPAC name of 4-[(E)-hex-2-enoxy]-5-iodotridec-1-ene (CID 15438018) is 4-[(E)-hex-2-enoxy]-5-iodotridec-1-ene.
What is the SMILES notation for 4-[(E)-hex-2-enoxy]-5-iodotridec-1-ene?
The canonical SMILES for 4-[(E)-hex-2-enoxy]-5-iodotridec-1-ene is C=CCC(OC/C=C/CCC)C(I)CCCCCCCC.
What is the InChIKey of 4-[(E)-hex-2-enoxy]-5-iodotridec-1-ene?
The InChIKey is VGJYIKHHPIBLTP-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H35IO/c1-4-7-9-11-12-13-16-18(20)19(15-6-3)21-17-14-10-8-5-2/h6,10,14,18-19H,3-5,7-9,11-13,15-17H2,1-2H3/b14-10+.
What are the key properties of 4-[(E)-hex-2-enoxy]-5-iodotridec-1-ene?
4-[(E)-hex-2-enoxy]-5-iodotridec-1-ene has a molecular weight of 406.39 g/mol, XLogP of 6.86, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hex-2-enoxy]-5-iodotridec-1-ene is sourced from PubChem (CID 15438018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).