1-iodo-2-[1-(methoxymethoxy)prop-2-enyl]cycloheptene

C12H19IO2 — CID 134897637

IUPAC1-iodo-2-[1-(methoxymethoxy)prop-2-enyl]cycloheptene
SMILESC=CC(OCOC)C1=C(I)CCCCC1
InChIInChI=1S/C12H19IO2/c1-3-12(15-9-14-2)10-7-5-4-6-8-11(10)13/h3,12H,1,4-9H2,2H3
InChIKeyQKHWETKAYGKMJM-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.81
Rot. Bonds5

About 1-iodo-2-[1-(methoxymethoxy)prop-2-enyl]cycloheptene

1-iodo-2-[1-(methoxymethoxy)prop-2-enyl]cycloheptene (PubChem CID 134897637) has the molecular formula C12H19IO2 and a molecular weight of 322.19 g/mol. Its IUPAC name is 1-iodo-2-[1-(methoxymethoxy)prop-2-enyl]cycloheptene.

Molecular Properties

Compound Name1-iodo-2-[1-(methoxymethoxy)prop-2-enyl]cycloheptene
PubChem CID134897637
Molecular FormulaC12H19IO2
Molecular Weight322.19 g/mol
Exact Mass322.04
IUPAC Name1-iodo-2-[1-(methoxymethoxy)prop-2-enyl]cycloheptene
SMILESC=CC(OCOC)C1=C(I)CCCCC1
InChIInChI=1S/C12H19IO2/c1-3-12(15-9-14-2)10-7-5-4-6-8-11(10)13/h3,12H,1,4-9H2,2H3
InChIKeyQKHWETKAYGKMJM-UHFFFAOYSA-N
XLogP3.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-[1-(methoxymethoxy)prop-2-enyl]cycloheptene?
The IUPAC name of 1-iodo-2-[1-(methoxymethoxy)prop-2-enyl]cycloheptene (CID 134897637) is 1-iodo-2-[1-(methoxymethoxy)prop-2-enyl]cycloheptene.
What is the SMILES notation for 1-iodo-2-[1-(methoxymethoxy)prop-2-enyl]cycloheptene?
The canonical SMILES for 1-iodo-2-[1-(methoxymethoxy)prop-2-enyl]cycloheptene is C=CC(OCOC)C1=C(I)CCCCC1.
What is the InChIKey of 1-iodo-2-[1-(methoxymethoxy)prop-2-enyl]cycloheptene?
The InChIKey is QKHWETKAYGKMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IO2/c1-3-12(15-9-14-2)10-7-5-4-6-8-11(10)13/h3,12H,1,4-9H2,2H3.
What are the key properties of 1-iodo-2-[1-(methoxymethoxy)prop-2-enyl]cycloheptene?
1-iodo-2-[1-(methoxymethoxy)prop-2-enyl]cycloheptene has a molecular weight of 322.19 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-[1-(methoxymethoxy)prop-2-enyl]cycloheptene is sourced from PubChem (CID 134897637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).