1-heptoxy-2-iodobenzene

C13H19IO — CID 63530624

IUPAC1-heptoxy-2-iodobenzene
SMILESCCCCCCCOc1ccccc1I
InChIInChI=1S/C13H19IO/c1-2-3-4-5-8-11-15-13-10-7-6-9-12(13)14/h6-7,9-10H,2-5,8,11H2,1H3
InChIKeyTZJWLQKWHPKRJA-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.64
Rot. Bonds7

About 1-heptoxy-2-iodobenzene

1-heptoxy-2-iodobenzene (PubChem CID 63530624) has the molecular formula C13H19IO and a molecular weight of 318.20 g/mol. Its IUPAC name is 1-heptoxy-2-iodobenzene.

Molecular Properties

Compound Name1-heptoxy-2-iodobenzene
PubChem CID63530624
Molecular FormulaC13H19IO
Molecular Weight318.20 g/mol
Exact Mass318.05
IUPAC Name1-heptoxy-2-iodobenzene
SMILESCCCCCCCOc1ccccc1I
InChIInChI=1S/C13H19IO/c1-2-3-4-5-8-11-15-13-10-7-6-9-12(13)14/h6-7,9-10H,2-5,8,11H2,1H3
InChIKeyTZJWLQKWHPKRJA-UHFFFAOYSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 67178320
2-octoxyaniline
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1-methyl-2-pentadecoxybenzene
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1-(3-chloropropoxy)-2-iodobenzene
CID 43479699
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
1-ethyl-2-heptoxybenzene
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1,2,3-trihexadecoxybenzene
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1,2,3-tridodecoxybenzene
CID 11308140
1,4-didodecoxynaphthalene
CID 21304164
cobalt;bis(2-decoxyphenol);dihydrate
CID 70521593
2-octadecoxycyclohepta-2,4,6-trien-1-one
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CID 139667656

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-2-iodobenzene?
The IUPAC name of 1-heptoxy-2-iodobenzene (CID 63530624) is 1-heptoxy-2-iodobenzene.
What is the SMILES notation for 1-heptoxy-2-iodobenzene?
The canonical SMILES for 1-heptoxy-2-iodobenzene is CCCCCCCOc1ccccc1I.
What is the InChIKey of 1-heptoxy-2-iodobenzene?
The InChIKey is TZJWLQKWHPKRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IO/c1-2-3-4-5-8-11-15-13-10-7-6-9-12(13)14/h6-7,9-10H,2-5,8,11H2,1H3.
What are the key properties of 1-heptoxy-2-iodobenzene?
1-heptoxy-2-iodobenzene has a molecular weight of 318.20 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-2-iodobenzene is sourced from PubChem (CID 63530624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).