2-(3-oxobut-1-en-2-yl)undecanal

C15H26O2 — CID 86086955

IUPAC2-(3-oxobut-1-en-2-yl)undecanal
SMILESC=C(C(C)=O)C(C=O)CCCCCCCCC
InChIInChI=1S/C15H26O2/c1-4-5-6-7-8-9-10-11-15(12-16)13(2)14(3)17/h12,15H,2,4-11H2,1,3H3
InChIKeyIREFPZNFXCYZJL-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.09
Rot. Bonds11

About 2-(3-oxobut-1-en-2-yl)undecanal

2-(3-oxobut-1-en-2-yl)undecanal (PubChem CID 86086955) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-(3-oxobut-1-en-2-yl)undecanal.

Molecular Properties

Compound Name2-(3-oxobut-1-en-2-yl)undecanal
PubChem CID86086955
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name2-(3-oxobut-1-en-2-yl)undecanal
SMILESC=C(C(C)=O)C(C=O)CCCCCCCCC
InChIInChI=1S/C15H26O2/c1-4-5-6-7-8-9-10-11-15(12-16)13(2)14(3)17/h12,15H,2,4-11H2,1,3H3
InChIKeyIREFPZNFXCYZJL-UHFFFAOYSA-N
XLogP4.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-hydroxy-3-methylideneundecan-2-one
CID 102477580
(2R)-2-prop-1-en-2-ylhexanal
CID 170850526
2-dodecyl-3-oxopentadecanal
CID 91176354
2-nonadecyl-3-oxodocosanal
CID 90945652
2-acetylhexanal
CID 12612516
ethyl 2-formylheptanoate
CID 13330717
2-dodec-7-enyl-3-oxohexadec-4-enal
CID 54574205
2-[(Z)-dodec-7-enyl]-3-oxohexadec-4-enal
CID 173207875
2-(1-hydroxyprop-1-enyl)heptanal
CID 174492764
4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid
CID 88688655
3-dodecyl-2-methylidenepentacosanoic acid
CID 87864826
(Z)-3-hexyl-2-methylideneundec-4-enoic acid
CID 88795819

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobut-1-en-2-yl)undecanal?
The IUPAC name of 2-(3-oxobut-1-en-2-yl)undecanal (CID 86086955) is 2-(3-oxobut-1-en-2-yl)undecanal.
What is the SMILES notation for 2-(3-oxobut-1-en-2-yl)undecanal?
The canonical SMILES for 2-(3-oxobut-1-en-2-yl)undecanal is C=C(C(C)=O)C(C=O)CCCCCCCCC.
What is the InChIKey of 2-(3-oxobut-1-en-2-yl)undecanal?
The InChIKey is IREFPZNFXCYZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2/c1-4-5-6-7-8-9-10-11-15(12-16)13(2)14(3)17/h12,15H,2,4-11H2,1,3H3.
What are the key properties of 2-(3-oxobut-1-en-2-yl)undecanal?
2-(3-oxobut-1-en-2-yl)undecanal has a molecular weight of 238.37 g/mol, XLogP of 4.09, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobut-1-en-2-yl)undecanal is sourced from PubChem (CID 86086955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).