1-(tributyl-lambda5-phosphanylidene)heptan-2-one

C19H39OP — CID 12796355

IUPAC1-(tributyl-lambda5-phosphanylidene)heptan-2-one
SMILESCCCCCC(=O)C=P(CCCC)(CCCC)CCCC
InChIInChI=1S/C19H39OP/c1-5-9-13-14-19(20)18-21(15-10-6-2,16-11-7-3)17-12-8-4/h18H,5-17H2,1-4H3
InChIKeyMZZGLPCJQGFUIN-UHFFFAOYSA-N
MW314.49 g/mol
LogP6.36
Rot. Bonds14

About 1-(tributyl-lambda5-phosphanylidene)heptan-2-one

1-(tributyl-lambda5-phosphanylidene)heptan-2-one (PubChem CID 12796355) has the molecular formula C19H39OP and a molecular weight of 314.49 g/mol. Its IUPAC name is 1-(tributyl-lambda5-phosphanylidene)heptan-2-one.

Molecular Properties

Compound Name1-(tributyl-lambda5-phosphanylidene)heptan-2-one
PubChem CID12796355
Molecular FormulaC19H39OP
Molecular Weight314.49 g/mol
Exact Mass314.27
IUPAC Name1-(tributyl-lambda5-phosphanylidene)heptan-2-one
SMILESCCCCCC(=O)C=P(CCCC)(CCCC)CCCC
InChIInChI=1S/C19H39OP/c1-5-9-13-14-19(20)18-21(15-10-6-2,16-11-7-3)17-12-8-4/h18H,5-17H2,1-4H3
InChIKeyMZZGLPCJQGFUIN-UHFFFAOYSA-N
XLogP6.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.49
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(tributyl-λ5-phosphanylidene)decan-2-one
CID 21493079
N-(2-hydroxypropan-2-yl)heptanamide
CID 139307065
(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
N-[(octadecanoylamino)methyl]tetracosanamide
CID 123600092
nonadec-1-en-3-one
CID 3326465
tritriacont-1-en-3-one
CID 153436316
N-(3-methylpentan-3-yl)hexanamide
CID 90883485
N-decanoyldecanamide
CID 87914075
1-N',9-N'-di(heptanoyl)nonanedihydrazide
CID 154340616
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106

Frequently Asked Questions

What is the IUPAC name of 1-(tributyl-lambda5-phosphanylidene)heptan-2-one?
The IUPAC name of 1-(tributyl-lambda5-phosphanylidene)heptan-2-one (CID 12796355) is 1-(tributyl-lambda5-phosphanylidene)heptan-2-one.
What is the SMILES notation for 1-(tributyl-lambda5-phosphanylidene)heptan-2-one?
The canonical SMILES for 1-(tributyl-lambda5-phosphanylidene)heptan-2-one is CCCCCC(=O)C=P(CCCC)(CCCC)CCCC.
What is the InChIKey of 1-(tributyl-lambda5-phosphanylidene)heptan-2-one?
The InChIKey is MZZGLPCJQGFUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39OP/c1-5-9-13-14-19(20)18-21(15-10-6-2,16-11-7-3)17-12-8-4/h18H,5-17H2,1-4H3.
What are the key properties of 1-(tributyl-lambda5-phosphanylidene)heptan-2-one?
1-(tributyl-lambda5-phosphanylidene)heptan-2-one has a molecular weight of 314.49 g/mol, XLogP of 6.36, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tributyl-lambda5-phosphanylidene)heptan-2-one is sourced from PubChem (CID 12796355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).