3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene

C13H21IO2 — CID 10711877

IUPAC3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene
SMILESC=CCCC(C)(OC(OC)C(=C)I)C(=C)C
InChIInChI=1S/C13H21IO2/c1-7-8-9-13(5,10(2)3)16-12(15-6)11(4)14/h7,12H,1-2,4,8-9H2,3,5-6H3
InChIKeyMFQIWFSTEJTTRZ-UHFFFAOYSA-N
MW336.21 g/mol
LogP4.23
Rot. Bonds8

About 3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene

3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene (PubChem CID 10711877) has the molecular formula C13H21IO2 and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene.

Molecular Properties

Compound Name3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene
PubChem CID10711877
Molecular FormulaC13H21IO2
Molecular Weight336.21 g/mol
Exact Mass336.06
IUPAC Name3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene
SMILESC=CCCC(C)(OC(OC)C(=C)I)C(=C)C
InChIInChI=1S/C13H21IO2/c1-7-8-9-13(5,10(2)3)16-12(15-6)11(4)14/h7,12H,1-2,4,8-9H2,3,5-6H3
InChIKeyMFQIWFSTEJTTRZ-UHFFFAOYSA-N
XLogP4.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Ethenyl-1-(1-ethoxy-2-iodoethoxy)cyclohexane
CID 11034668
(E)-3-(1-ethoxyethoxy)-1-iodo-4,4-dimethyloct-1-ene
CID 20336712
1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-methylcyclobutane
CID 23344485
1-[1-(1-Ethoxyethoxy)-3-iodoprop-2-enyl]-1-methylcyclobutane
CID 53869463
3-(1-Ethoxyethoxy)-1-iodo-4,4-dimethyloct-1-ene
CID 54398761
1-(1-Ethoxyethoxy)-1-ethyl-3-iodo-3-prop-2-enylcyclobutane
CID 57124155
[(E)-3-(1-ethoxyethoxy)-1-iodopent-1-en-3-yl]cyclobutane
CID 88783077
6-(1-Ethoxyethoxy)-2,6-dimethylocta-1,7-diene
CID 57477009
(3R)-3-(2-iodo-1-methoxyprop-2-enoxy)-3,7-dimethylocta-1,6-diene
CID 101986643
(3S)-3-(2-iodo-1-methoxyprop-2-enoxy)-3,7-dimethylocta-1,6-diene
CID 101986644
(3R)-3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene
CID 101986648
(3S)-3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene
CID 101986649

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene?
The IUPAC name of 3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene (CID 10711877) is 3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene.
What is the SMILES notation for 3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene?
The canonical SMILES for 3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene is C=CCCC(C)(OC(OC)C(=C)I)C(=C)C.
What is the InChIKey of 3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene?
The InChIKey is MFQIWFSTEJTTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21IO2/c1-7-8-9-13(5,10(2)3)16-12(15-6)11(4)14/h7,12H,1-2,4,8-9H2,3,5-6H3.
What are the key properties of 3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene?
3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene has a molecular weight of 336.21 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodo-1-methoxyprop-2-enoxy)-2,3-dimethylhepta-1,6-diene is sourced from PubChem (CID 10711877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).