4-but-1-enyl-5-oxododec-6-enal

C16H26O2 — CID 123320001

IUPAC4-but-1-enyl-5-oxododec-6-enal
SMILESCCC=CC(CCC=O)C(=O)C=CCCCCC
InChIInChI=1S/C16H26O2/c1-3-5-7-8-9-13-16(18)15(11-6-4-2)12-10-14-17/h6,9,11,13-15H,3-5,7-8,10,12H2,1-2H3
InChIKeyUHTCDBWHVRTRME-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.25
Rot. Bonds11

About 4-but-1-enyl-5-oxododec-6-enal

4-but-1-enyl-5-oxododec-6-enal (PubChem CID 123320001) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 4-but-1-enyl-5-oxododec-6-enal.

Molecular Properties

Compound Name4-but-1-enyl-5-oxododec-6-enal
PubChem CID123320001
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name4-but-1-enyl-5-oxododec-6-enal
SMILESCCC=CC(CCC=O)C(=O)C=CCCCCC
InChIInChI=1S/C16H26O2/c1-3-5-7-8-9-13-16(18)15(11-6-4-2)12-10-14-17/h6,9,11,13-15H,3-5,7-8,10,12H2,1-2H3
InChIKeyUHTCDBWHVRTRME-UHFFFAOYSA-N
XLogP4.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.25
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-dodec-7-enyl-3-oxohexadec-4-enal
CID 54574205
2-[(Z)-dodec-7-enyl]-3-oxohexadec-4-enal
CID 173207875
2-methyl-3-oxodec-4-enoic acid
CID 160584572
(E)-2-butylhex-3-enoic acid
CID 20517887
(Z)-4-hydroxyoctadec-9-enal
CID 173341795
(6E,12E)-octadeca-6,12-dienal
CID 10220937
(E)-2-ethylnon-3-enoic acid
CID 166071468
10-methylheptadec-2-enoic acid
CID 176885853
(E)-2-hexadecylicos-3-enamide
CID 87517477
(Z)-3-hexyl-2-methylideneundec-4-enoic acid
CID 88795819
(Z)-oct-2-enoic acid
CID 5282713
(Z)-tetradec-8-enal
CID 6430188

Frequently Asked Questions

What is the IUPAC name of 4-but-1-enyl-5-oxododec-6-enal?
The IUPAC name of 4-but-1-enyl-5-oxododec-6-enal (CID 123320001) is 4-but-1-enyl-5-oxododec-6-enal.
What is the SMILES notation for 4-but-1-enyl-5-oxododec-6-enal?
The canonical SMILES for 4-but-1-enyl-5-oxododec-6-enal is CCC=CC(CCC=O)C(=O)C=CCCCCC.
What is the InChIKey of 4-but-1-enyl-5-oxododec-6-enal?
The InChIKey is UHTCDBWHVRTRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-5-7-8-9-13-16(18)15(11-6-4-2)12-10-14-17/h6,9,11,13-15H,3-5,7-8,10,12H2,1-2H3.
What are the key properties of 4-but-1-enyl-5-oxododec-6-enal?
4-but-1-enyl-5-oxododec-6-enal has a molecular weight of 250.38 g/mol, XLogP of 4.25, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-enyl-5-oxododec-6-enal is sourced from PubChem (CID 123320001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).