4-(4-iodobutyl)-1,2-dimethoxybenzene

C12H17IO2 — CID 86035361

IUPAC4-(4-iodobutyl)-1,2-dimethoxybenzene
SMILESCOc1ccc(CCCCI)cc1OC
InChIInChI=1S/C12H17IO2/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyPXLKVZCNIMOILU-UHFFFAOYSA-N
MW320.17 g/mol
LogP3.46
Rot. Bonds6

About 4-(4-iodobutyl)-1,2-dimethoxybenzene

4-(4-iodobutyl)-1,2-dimethoxybenzene (PubChem CID 86035361) has the molecular formula C12H17IO2 and a molecular weight of 320.17 g/mol. Its IUPAC name is 4-(4-iodobutyl)-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-(4-iodobutyl)-1,2-dimethoxybenzene
PubChem CID86035361
Molecular FormulaC12H17IO2
Molecular Weight320.17 g/mol
Exact Mass320.03
IUPAC Name4-(4-iodobutyl)-1,2-dimethoxybenzene
SMILESCOc1ccc(CCCCI)cc1OC
InChIInChI=1S/C12H17IO2/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyPXLKVZCNIMOILU-UHFFFAOYSA-N
XLogP3.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 53.46
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'}

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Related Compounds

1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
4-[9-(3,4-dimethoxyphenyl)nonyl]phenol
CID 10736998
5-(3,4-dimethoxyphenyl)-N,N-bis[5-(3,4-dimethoxyphenyl)pentyl]pentan-1-amine
CID 57389908
2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene
CID 71345262
4-(3-hydroperoxypropyl)-1,2-dimethoxybenzene
CID 166514951
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
1,2-dimethoxy-4-[3-(3-methylphenyl)propyl]benzene
CID 90949774
4-[2-[2-(3,4-dimethoxyphenyl)ethyldiselanyl]ethyl]-1,2-dimethoxybenzene
CID 13133800
5-[4-(3-hydroxy-4-methoxyphenyl)butyl]-2-methoxyphenol
CID 57066187
5-(3-iodopropyl)-1,2,3-trimethoxybenzene
CID 10640570

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodobutyl)-1,2-dimethoxybenzene?
The IUPAC name of 4-(4-iodobutyl)-1,2-dimethoxybenzene (CID 86035361) is 4-(4-iodobutyl)-1,2-dimethoxybenzene.
What is the SMILES notation for 4-(4-iodobutyl)-1,2-dimethoxybenzene?
The canonical SMILES for 4-(4-iodobutyl)-1,2-dimethoxybenzene is COc1ccc(CCCCI)cc1OC.
What is the InChIKey of 4-(4-iodobutyl)-1,2-dimethoxybenzene?
The InChIKey is PXLKVZCNIMOILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IO2/c1-14-11-7-6-10(5-3-4-8-13)9-12(11)15-2/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 4-(4-iodobutyl)-1,2-dimethoxybenzene?
4-(4-iodobutyl)-1,2-dimethoxybenzene has a molecular weight of 320.17 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodobutyl)-1,2-dimethoxybenzene is sourced from PubChem (CID 86035361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).