2-(7-iodohepta-1,6-diynyl)cyclopentene-1-carbaldehyde

C13H13IO — CID 11823083

IUPAC2-(7-iodohepta-1,6-diynyl)cyclopentene-1-carbaldehyde
SMILESO=CC1=C(C#CCCCC#CI)CCC1
InChIInChI=1S/C13H13IO/c14-10-5-3-1-2-4-7-12-8-6-9-13(12)11-15/h11H,1-3,6,8-9H2
InChIKeyVDBHBBHIBLVEFK-UHFFFAOYSA-N
MW312.15 g/mol
LogP3.24
Rot. Bonds3

About 2-(7-iodohepta-1,6-diynyl)cyclopentene-1-carbaldehyde

2-(7-iodohepta-1,6-diynyl)cyclopentene-1-carbaldehyde (PubChem CID 11823083) has the molecular formula C13H13IO and a molecular weight of 312.15 g/mol. Its IUPAC name is 2-(7-iodohepta-1,6-diynyl)cyclopentene-1-carbaldehyde.

Molecular Properties

Compound Name2-(7-iodohepta-1,6-diynyl)cyclopentene-1-carbaldehyde
PubChem CID11823083
Molecular FormulaC13H13IO
Molecular Weight312.15 g/mol
Exact Mass312.00
IUPAC Name2-(7-iodohepta-1,6-diynyl)cyclopentene-1-carbaldehyde
SMILESO=CC1=C(C#CCCCC#CI)CCC1
InChIInChI=1S/C13H13IO/c14-10-5-3-1-2-4-7-12-8-6-9-13(12)11-15/h11H,1-3,6,8-9H2
InChIKeyVDBHBBHIBLVEFK-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-(7-iodohepta-1,6-diynyl)cyclopentene-1-carbaldehyde?
The IUPAC name of 2-(7-iodohepta-1,6-diynyl)cyclopentene-1-carbaldehyde (CID 11823083) is 2-(7-iodohepta-1,6-diynyl)cyclopentene-1-carbaldehyde.
What is the SMILES notation for 2-(7-iodohepta-1,6-diynyl)cyclopentene-1-carbaldehyde?
The canonical SMILES for 2-(7-iodohepta-1,6-diynyl)cyclopentene-1-carbaldehyde is O=CC1=C(C#CCCCC#CI)CCC1.
What is the InChIKey of 2-(7-iodohepta-1,6-diynyl)cyclopentene-1-carbaldehyde?
The InChIKey is VDBHBBHIBLVEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IO/c14-10-5-3-1-2-4-7-12-8-6-9-13(12)11-15/h11H,1-3,6,8-9H2.
What are the key properties of 2-(7-iodohepta-1,6-diynyl)cyclopentene-1-carbaldehyde?
2-(7-iodohepta-1,6-diynyl)cyclopentene-1-carbaldehyde has a molecular weight of 312.15 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-iodohepta-1,6-diynyl)cyclopentene-1-carbaldehyde is sourced from PubChem (CID 11823083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).