(3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene

C8H11I — CID 134856403

IUPAC(3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene
SMILESC=C(C)/C(I)=C\C=C/C
InChIInChI=1S/C8H11I/c1-4-5-6-8(9)7(2)3/h4-6H,2H2,1,3H3/b5-4-,8-6+
InChIKeyMNNRMKSRXWRQFG-GSGSLZOQSA-N
MW234.08 g/mol
LogP3.46
Rot. Bonds2

About (3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene

(3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene (PubChem CID 134856403) has the molecular formula C8H11I and a molecular weight of 234.08 g/mol. Its IUPAC name is (3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene
PubChem CID134856403
Molecular FormulaC8H11I
Molecular Weight234.08 g/mol
Exact Mass233.99
IUPAC Name(3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene
SMILESC=C(C)/C(I)=C\C=C/C
InChIInChI=1S/C8H11I/c1-4-5-6-8(9)7(2)3/h4-6H,2H2,1,3H3/b5-4-,8-6+
InChIKeyMNNRMKSRXWRQFG-GSGSLZOQSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

trans-Alloocimene
CID 5368821
beta-Ocimene
CID 18756
beta-Ocimene, (3Z)-
CID 5320250
beta-OCIMENE, (3E)-
CID 5281553
2,6-Dimethylocta-2,4,6-triene
CID 12658
2,4-Hexadiene, 3-methyl-
CID 5367612
1,3-Pentadiene, 2-methyl-
CID 14238
Dimethylhexadiene
CID 6365525
1,3-Cyclopentadiene, 5-(1-methylethylidene)-
CID 137467
Alloocimene, (4E,6Z)-
CID 5371125
(3E)-2-Methyl-1,3-pentadiene
CID 638070
Cosmene
CID 5368451

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene (CID 134856403) is (3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene is C=C(C)/C(I)=C\C=C/C.
What is the InChIKey of (3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene?
The InChIKey is MNNRMKSRXWRQFG-GSGSLZOQSA-N. The full InChI is InChI=1S/C8H11I/c1-4-5-6-8(9)7(2)3/h4-6H,2H2,1,3H3/b5-4-,8-6+.
What are the key properties of (3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene?
(3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene has a molecular weight of 234.08 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-iodo-2-methylhepta-1,3,5-triene is sourced from PubChem (CID 134856403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).