1-[(Z)-hept-1-enyl]-4-methoxybenzene;1-iodo-4-methylbenzene

C21H27IO — CID 159696317

IUPAC1-[(Z)-hept-1-enyl]-4-methoxybenzene;1-iodo-4-methylbenzene
SMILESCCCCC/C=C\c1ccc(OC)cc1.Cc1ccc(I)cc1
InChIInChI=1S/C14H20O.C7H7I/c1-3-4-5-6-7-8-13-9-11-14(15-2)12-10-13;1-6-2-4-7(8)5-3-6/h7-12H,3-6H2,1-2H3;2-5H,1H3/b8-7-;
InChIKeyMXBBHOQGOUVYJL-CFYXSCKTSA-N
MW422.35 g/mol
LogP6.89
Rot. Bonds6

About 1-[(Z)-hept-1-enyl]-4-methoxybenzene;1-iodo-4-methylbenzene

1-[(Z)-hept-1-enyl]-4-methoxybenzene;1-iodo-4-methylbenzene (PubChem CID 159696317) has the molecular formula C21H27IO and a molecular weight of 422.35 g/mol. Its IUPAC name is 1-[(Z)-hept-1-enyl]-4-methoxybenzene;1-iodo-4-methylbenzene.

Molecular Properties

Compound Name1-[(Z)-hept-1-enyl]-4-methoxybenzene;1-iodo-4-methylbenzene
PubChem CID159696317
Molecular FormulaC21H27IO
Molecular Weight422.35 g/mol
Exact Mass422.11
IUPAC Name1-[(Z)-hept-1-enyl]-4-methoxybenzene;1-iodo-4-methylbenzene
SMILESCCCCC/C=C\c1ccc(OC)cc1.Cc1ccc(I)cc1
InChIInChI=1S/C14H20O.C7H7I/c1-3-4-5-6-7-8-13-9-11-14(15-2)12-10-13;1-6-2-4-7(8)5-3-6/h7-12H,3-6H2,1-2H3;2-5H,1H3/b8-7-;
InChIKeyMXBBHOQGOUVYJL-CFYXSCKTSA-N
XLogP6.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 56.89
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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-hept-1-enyl]-4-methoxybenzene;1-iodo-4-methylbenzene?
The IUPAC name of 1-[(Z)-hept-1-enyl]-4-methoxybenzene;1-iodo-4-methylbenzene (CID 159696317) is 1-[(Z)-hept-1-enyl]-4-methoxybenzene;1-iodo-4-methylbenzene.
What is the SMILES notation for 1-[(Z)-hept-1-enyl]-4-methoxybenzene;1-iodo-4-methylbenzene?
The canonical SMILES for 1-[(Z)-hept-1-enyl]-4-methoxybenzene;1-iodo-4-methylbenzene is CCCCC/C=C\c1ccc(OC)cc1.Cc1ccc(I)cc1.
What is the InChIKey of 1-[(Z)-hept-1-enyl]-4-methoxybenzene;1-iodo-4-methylbenzene?
The InChIKey is MXBBHOQGOUVYJL-CFYXSCKTSA-N. The full InChI is InChI=1S/C14H20O.C7H7I/c1-3-4-5-6-7-8-13-9-11-14(15-2)12-10-13;1-6-2-4-7(8)5-3-6/h7-12H,3-6H2,1-2H3;2-5H,1H3/b8-7-;.
What are the key properties of 1-[(Z)-hept-1-enyl]-4-methoxybenzene;1-iodo-4-methylbenzene?
1-[(Z)-hept-1-enyl]-4-methoxybenzene;1-iodo-4-methylbenzene has a molecular weight of 422.35 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-hept-1-enyl]-4-methoxybenzene;1-iodo-4-methylbenzene is sourced from PubChem (CID 159696317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).