1-(7-iodohept-1-ynyl)-4-methoxybenzene

C14H17IO — CID 102309739

IUPAC1-(7-iodohept-1-ynyl)-4-methoxybenzene
SMILESCOc1ccc(C#CCCCCCI)cc1
InChIInChI=1S/C14H17IO/c1-16-14-10-8-13(9-11-14)7-5-3-2-4-6-12-15/h8-11H,2-4,6,12H2,1H3
InChIKeyRLPWVIIJGGHHKF-UHFFFAOYSA-N
MW328.19 g/mol
LogP4.04
Rot. Bonds5

About 1-(7-iodohept-1-ynyl)-4-methoxybenzene

1-(7-iodohept-1-ynyl)-4-methoxybenzene (PubChem CID 102309739) has the molecular formula C14H17IO and a molecular weight of 328.19 g/mol. Its IUPAC name is 1-(7-iodohept-1-ynyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(7-iodohept-1-ynyl)-4-methoxybenzene
PubChem CID102309739
Molecular FormulaC14H17IO
Molecular Weight328.19 g/mol
Exact Mass328.03
IUPAC Name1-(7-iodohept-1-ynyl)-4-methoxybenzene
SMILESCOc1ccc(C#CCCCCCI)cc1
InChIInChI=1S/C14H17IO/c1-16-14-10-8-13(9-11-14)7-5-3-2-4-6-12-15/h8-11H,2-4,6,12H2,1H3
InChIKeyRLPWVIIJGGHHKF-UHFFFAOYSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-iodohept-1-ynyl)-4-methoxybenzene?
The IUPAC name of 1-(7-iodohept-1-ynyl)-4-methoxybenzene (CID 102309739) is 1-(7-iodohept-1-ynyl)-4-methoxybenzene.
What is the SMILES notation for 1-(7-iodohept-1-ynyl)-4-methoxybenzene?
The canonical SMILES for 1-(7-iodohept-1-ynyl)-4-methoxybenzene is COc1ccc(C#CCCCCCI)cc1.
What is the InChIKey of 1-(7-iodohept-1-ynyl)-4-methoxybenzene?
The InChIKey is RLPWVIIJGGHHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO/c1-16-14-10-8-13(9-11-14)7-5-3-2-4-6-12-15/h8-11H,2-4,6,12H2,1H3.
What are the key properties of 1-(7-iodohept-1-ynyl)-4-methoxybenzene?
1-(7-iodohept-1-ynyl)-4-methoxybenzene has a molecular weight of 328.19 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-iodohept-1-ynyl)-4-methoxybenzene is sourced from PubChem (CID 102309739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).