1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-iodopropan-2-one

C10H13IO2 — CID 89330649

IUPAC1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-iodopropan-2-one
SMILESO=C(CI)COCC1=CCCC=C1
InChIInChI=1S/C10H13IO2/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h2,4-5H,1,3,6-8H2
InChIKeyFYARBFKYDHFRQW-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.28
Rot. Bonds5

About 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-iodopropan-2-one

1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-iodopropan-2-one (PubChem CID 89330649) has the molecular formula C10H13IO2 and a molecular weight of 292.12 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-iodopropan-2-one.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-iodopropan-2-one
PubChem CID89330649
Molecular FormulaC10H13IO2
Molecular Weight292.12 g/mol
Exact Mass292.00
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-iodopropan-2-one
SMILESO=C(CI)COCC1=CCCC=C1
InChIInChI=1S/C10H13IO2/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h2,4-5H,1,3,6-8H2
InChIKeyFYARBFKYDHFRQW-UHFFFAOYSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-iodopropan-2-one?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-iodopropan-2-one (CID 89330649) is 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-iodopropan-2-one.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-iodopropan-2-one?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-iodopropan-2-one is O=C(CI)COCC1=CCCC=C1.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-iodopropan-2-one?
The InChIKey is FYARBFKYDHFRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO2/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h2,4-5H,1,3,6-8H2.
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-iodopropan-2-one?
1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-iodopropan-2-one has a molecular weight of 292.12 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethoxy)-3-iodopropan-2-one is sourced from PubChem (CID 89330649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).