2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane

C13H23IO2 — CID 10958679

IUPAC2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane
SMILESC/C(=C\CCCCI)COC1CCCCO1
InChIInChI=1S/C13H23IO2/c1-12(7-3-2-5-9-14)11-16-13-8-4-6-10-15-13/h7,13H,2-6,8-11H2,1H3/b12-7+
InChIKeyPIBKFEQEHGKQGQ-KPKJPENVSA-N
MW338.23 g/mol
LogP4.08
Rot. Bonds7

About 2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane

2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane (PubChem CID 10958679) has the molecular formula C13H23IO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is 2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane.

Molecular Properties

Compound Name2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane
PubChem CID10958679
Molecular FormulaC13H23IO2
Molecular Weight338.23 g/mol
Exact Mass338.07
IUPAC Name2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane
SMILESC/C(=C\CCCCI)COC1CCCCO1
InChIInChI=1S/C13H23IO2/c1-12(7-3-2-5-9-14)11-16-13-8-4-6-10-15-13/h7,13H,2-6,8-11H2,1H3/b12-7+
InChIKeyPIBKFEQEHGKQGQ-KPKJPENVSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[(E)-8,8-diiodo-2-methyloct-2-enoxy]oxane
CID 101499788
3-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 71330033
(2Z,6Z)-3,7-dimethyl-8-(oxan-2-yloxy)octa-2,6-dien-1-ol
CID 122523167
2-[(2Z)-2,6-dimethylhepta-2,5-dienoxy]oxane
CID 10775534
[(E)-3-methyl-4-(oxan-2-yloxy)but-2-enyl] acetate
CID 11096364
3,7,11-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-ol
CID 67848539
2-(18-iodooctadecoxy)oxane
CID 86124950
[3-methyl-4-(oxan-2-yloxy)but-2-enyl] methanesulfonate
CID 90823584
[(2E,6E)-3,7-dimethyl-8-(oxolan-2-yloxy)octa-2,6-dienyl] acetate
CID 118148188
[(2E,6Z)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] acetate
CID 10469860
(Z)-2-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 59748857
2-(1-iodonon-2-en-2-yloxy)oxane
CID 57013558

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane?
The IUPAC name of 2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane (CID 10958679) is 2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane.
What is the SMILES notation for 2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane?
The canonical SMILES for 2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane is C/C(=C\CCCCI)COC1CCCCO1.
What is the InChIKey of 2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane?
The InChIKey is PIBKFEQEHGKQGQ-KPKJPENVSA-N. The full InChI is InChI=1S/C13H23IO2/c1-12(7-3-2-5-9-14)11-16-13-8-4-6-10-15-13/h7,13H,2-6,8-11H2,1H3/b12-7+.
What are the key properties of 2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane?
2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane has a molecular weight of 338.23 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane is sourced from PubChem (CID 10958679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).