1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene

C16H21IO — CID 70504611

IUPAC1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene
SMILESC=CCOCC1CCC(c2ccc(I)cc2)CC1
InChIInChI=1S/C16H21IO/c1-2-11-18-12-13-3-5-14(6-4-13)15-7-9-16(17)10-8-15/h2,7-10,13-14H,1,3-6,11-12H2
InChIKeyQWZOGVNGCGBXPL-UHFFFAOYSA-N
MW356.25 g/mol
LogP4.77
Rot. Bonds5

About 1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene

1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene (PubChem CID 70504611) has the molecular formula C16H21IO and a molecular weight of 356.25 g/mol. Its IUPAC name is 1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene
PubChem CID70504611
Molecular FormulaC16H21IO
Molecular Weight356.25 g/mol
Exact Mass356.06
IUPAC Name1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene
SMILESC=CCOCC1CCC(c2ccc(I)cc2)CC1
InChIInChI=1S/C16H21IO/c1-2-11-18-12-13-3-5-14(6-4-13)15-7-9-16(17)10-8-15/h2,7-10,13-14H,1,3-6,11-12H2
InChIKeyQWZOGVNGCGBXPL-UHFFFAOYSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 54.77
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[4-(but-3-enoxymethyl)cyclohexyl]benzonitrile
CID 15051351
4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile
CID 18651078
1-(cyclopropylmethoxymethyl)-4-iodobenzene;hydroiodide
CID 68767831
1-ethyl-4-[2-[4-(prop-2-enoxymethyl)cyclohexyl]ethyl]cyclohexane
CID 19899765
1-cyclobutyl-4-iodobenzene
CID 155973384
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
4-[4-(ethenoxymethyl)cyclohexyl]benzonitrile
CID 18651101
1-(4-octylcyclohexyl)-4-(prop-2-enoxymethyl)benzene
CID 18649527
4-(prop-2-enoxymethyl)cyclohexan-1-one
CID 58548771
1-ethenyl-4-[4-(4-ethylcyclohexyl)phenyl]benzene;propane
CID 145009719
1-(prop-2-enoxymethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane
CID 19899776
1-[4-(2-fluoroethyl)cyclohexyl]-4-[4-[4-(propoxymethyl)cyclohexyl]phenyl]benzene
CID 21265269

Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene?
The IUPAC name of 1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene (CID 70504611) is 1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene.
What is the SMILES notation for 1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene?
The canonical SMILES for 1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene is C=CCOCC1CCC(c2ccc(I)cc2)CC1.
What is the InChIKey of 1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene?
The InChIKey is QWZOGVNGCGBXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IO/c1-2-11-18-12-13-3-5-14(6-4-13)15-7-9-16(17)10-8-15/h2,7-10,13-14H,1,3-6,11-12H2.
What are the key properties of 1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene?
1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene has a molecular weight of 356.25 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-[4-(prop-2-enoxymethyl)cyclohexyl]benzene is sourced from PubChem (CID 70504611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).