3-butyl-2-iodohept-2-enal

C11H19IO — CID 134996116

IUPAC3-butyl-2-iodohept-2-enal
SMILESCCCCC(CCCC)=C(I)C=O
InChIInChI=1S/C11H19IO/c1-3-5-7-10(8-6-4-2)11(12)9-13/h9H,3-8H2,1-2H3
InChIKeyGDPQOHRJSAPIDX-UHFFFAOYSA-N
MW294.18 g/mol
LogP4.25
Rot. Bonds7

About 3-butyl-2-iodohept-2-enal

3-butyl-2-iodohept-2-enal (PubChem CID 134996116) has the molecular formula C11H19IO and a molecular weight of 294.18 g/mol. Its IUPAC name is 3-butyl-2-iodohept-2-enal.

Molecular Properties

Compound Name3-butyl-2-iodohept-2-enal
PubChem CID134996116
Molecular FormulaC11H19IO
Molecular Weight294.18 g/mol
Exact Mass294.05
IUPAC Name3-butyl-2-iodohept-2-enal
SMILESCCCCC(CCCC)=C(I)C=O
InChIInChI=1S/C11H19IO/c1-3-5-7-10(8-6-4-2)11(12)9-13/h9H,3-8H2,1-2H3
InChIKeyGDPQOHRJSAPIDX-UHFFFAOYSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dibutylhept-2-enal
CID 13086436
5,6-dibutyltetradec-5-ene
CID 19866346
3-ethylhept-2-enal
CID 3746606
2-iodooct-2-enal
CID 74960497
5-(difluoromethylidene)nonane
CID 86233125
(E)-5-methylnon-4-enal
CID 101111838
2-nonan-5-ylidenebutanedioic acid
CID 54018496
9,10-dioctyloctadec-9-ene
CID 10814462
methyl 3-iodohept-2-enoate
CID 71346581
1-iodo-4-propan-2-ylideneoct-1-ene
CID 173431402
2-sulfanylidenenonanal
CID 173275971
3-ethylnon-3-en-5-one
CID 14567344

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-iodohept-2-enal?
The IUPAC name of 3-butyl-2-iodohept-2-enal (CID 134996116) is 3-butyl-2-iodohept-2-enal.
What is the SMILES notation for 3-butyl-2-iodohept-2-enal?
The canonical SMILES for 3-butyl-2-iodohept-2-enal is CCCCC(CCCC)=C(I)C=O.
What is the InChIKey of 3-butyl-2-iodohept-2-enal?
The InChIKey is GDPQOHRJSAPIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19IO/c1-3-5-7-10(8-6-4-2)11(12)9-13/h9H,3-8H2,1-2H3.
What are the key properties of 3-butyl-2-iodohept-2-enal?
3-butyl-2-iodohept-2-enal has a molecular weight of 294.18 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-iodohept-2-enal is sourced from PubChem (CID 134996116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).