2,3-dibutylhept-2-enal

C15H28O — CID 13086436

IUPAC2,3-dibutylhept-2-enal
SMILESCCCCC(C=O)=C(CCCC)CCCC
InChIInChI=1S/C15H28O/c1-4-7-10-14(11-8-5-2)15(13-16)12-9-6-3/h13H,4-12H2,1-3H3
InChIKeyNOTGQQZOTLOVLW-UHFFFAOYSA-N
MW224.39 g/mol
LogP5.05
Rot. Bonds10

About 2,3-dibutylhept-2-enal

2,3-dibutylhept-2-enal (PubChem CID 13086436) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is 2,3-dibutylhept-2-enal.

Molecular Properties

Compound Name2,3-dibutylhept-2-enal
PubChem CID13086436
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name2,3-dibutylhept-2-enal
SMILESCCCCC(C=O)=C(CCCC)CCCC
InChIInChI=1S/C15H28O/c1-4-7-10-14(11-8-5-2)15(13-16)12-9-6-3/h13H,4-12H2,1-3H3
InChIKeyNOTGQQZOTLOVLW-UHFFFAOYSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.39
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-2-iodohept-2-enal
CID 134996116
2-nonan-5-ylidenebutanedioic acid
CID 54018496
(E)-5-ethenyl-6-prop-2-enyldec-5-ene
CID 101214127
(2Z)-2-(3-fluorobutan-2-ylidene)heptanal
CID 88868773
5,6-dibutyltetradec-5-ene
CID 19866346
5-(difluoromethylidene)nonane
CID 86233125
(2Z)-2-(1-phenylethylidene)heptadecanal
CID 142767247
9,10-dioctyloctadec-9-ene
CID 10814462
formamido pentanoate
CID 88804872
(E)-3,4,4,5,5,6,6,7,7,8,8,8-dodecafluoro-2-pentyloct-2-enal
CID 15048144
2-sulfanylidenenonanal
CID 173275971
2-hydroxy-3-propylhept-2-enoic acid
CID 173086337

Frequently Asked Questions

What is the IUPAC name of 2,3-dibutylhept-2-enal?
The IUPAC name of 2,3-dibutylhept-2-enal (CID 13086436) is 2,3-dibutylhept-2-enal.
What is the SMILES notation for 2,3-dibutylhept-2-enal?
The canonical SMILES for 2,3-dibutylhept-2-enal is CCCCC(C=O)=C(CCCC)CCCC.
What is the InChIKey of 2,3-dibutylhept-2-enal?
The InChIKey is NOTGQQZOTLOVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O/c1-4-7-10-14(11-8-5-2)15(13-16)12-9-6-3/h13H,4-12H2,1-3H3.
What are the key properties of 2,3-dibutylhept-2-enal?
2,3-dibutylhept-2-enal has a molecular weight of 224.39 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutylhept-2-enal is sourced from PubChem (CID 13086436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).