(2E,6E)-4,5-bis[(E)-prop-1-enyl]octa-2,6-diene;molecular iodine

C14H22I2 — CID 159367477

IUPAC(2E,6E)-4,5-bis[(E)-prop-1-enyl]octa-2,6-diene;molecular iodine
SMILESC/C=C/C(/C=C/C)C(/C=C/C)/C=C/C.II
InChIInChI=1S/C14H22.I2/c1-5-9-13(10-6-2)14(11-7-3)12-8-4;1-2/h5-14H,1-4H3;/b9-5+,10-6+,11-7+,12-8+;
InChIKeyLJHUPPWRGTVGAT-HPDMOCHCSA-N
MW444.14 g/mol
LogP6.29
Rot. Bonds5

About (2E,6E)-4,5-bis[(E)-prop-1-enyl]octa-2,6-diene;molecular iodine

(2E,6E)-4,5-bis[(E)-prop-1-enyl]octa-2,6-diene;molecular iodine (PubChem CID 159367477) has the molecular formula C14H22I2 and a molecular weight of 444.14 g/mol. Its IUPAC name is (2E,6E)-4,5-bis[(E)-prop-1-enyl]octa-2,6-diene;molecular iodine.

Molecular Properties

Compound Name(2E,6E)-4,5-bis[(E)-prop-1-enyl]octa-2,6-diene;molecular iodine
PubChem CID159367477
Molecular FormulaC14H22I2
Molecular Weight444.14 g/mol
Exact Mass443.98
IUPAC Name(2E,6E)-4,5-bis[(E)-prop-1-enyl]octa-2,6-diene;molecular iodine
SMILESC/C=C/C(/C=C/C)C(/C=C/C)/C=C/C.II
InChIInChI=1S/C14H22.I2/c1-5-9-13(10-6-2)14(11-7-3)12-8-4;1-2/h5-14H,1-4H3;/b9-5+,10-6+,11-7+,12-8+;
InChIKeyLJHUPPWRGTVGAT-HPDMOCHCSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.14
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-methylpent-2-ene
CID 12659
CID 161257167
CID 161257167
(E)-hex-4-en-3-ol
CID 5366234
pent-3-ene-2-thiol
CID 11072706
(E)-pent-3-en-2-amine
CID 13149669
trimethyl(1-trimethylsilylbut-2-enyl)silane
CID 54411457
pent-3-ene-1,2-diol;hydrochloride
CID 141276135
4,6,6-trimethylhept-2-ene
CID 91083549
(E)-4-iodohept-2-ene
CID 89088342
(E)-4-methylpent-2-ene;propane
CID 142019888
trimethyl-[(E)-1-trimethylsilylbut-2-enyl]silane;hydrate
CID 21197028
(3S,4E)-3-methylhexa-1,4-diene
CID 173019569

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-4,5-bis[(E)-prop-1-enyl]octa-2,6-diene;molecular iodine?
The IUPAC name of (2E,6E)-4,5-bis[(E)-prop-1-enyl]octa-2,6-diene;molecular iodine (CID 159367477) is (2E,6E)-4,5-bis[(E)-prop-1-enyl]octa-2,6-diene;molecular iodine.
What is the SMILES notation for (2E,6E)-4,5-bis[(E)-prop-1-enyl]octa-2,6-diene;molecular iodine?
The canonical SMILES for (2E,6E)-4,5-bis[(E)-prop-1-enyl]octa-2,6-diene;molecular iodine is C/C=C/C(/C=C/C)C(/C=C/C)/C=C/C.II.
What is the InChIKey of (2E,6E)-4,5-bis[(E)-prop-1-enyl]octa-2,6-diene;molecular iodine?
The InChIKey is LJHUPPWRGTVGAT-HPDMOCHCSA-N. The full InChI is InChI=1S/C14H22.I2/c1-5-9-13(10-6-2)14(11-7-3)12-8-4;1-2/h5-14H,1-4H3;/b9-5+,10-6+,11-7+,12-8+;.
What are the key properties of (2E,6E)-4,5-bis[(E)-prop-1-enyl]octa-2,6-diene;molecular iodine?
(2E,6E)-4,5-bis[(E)-prop-1-enyl]octa-2,6-diene;molecular iodine has a molecular weight of 444.14 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-4,5-bis[(E)-prop-1-enyl]octa-2,6-diene;molecular iodine is sourced from PubChem (CID 159367477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).