3-(7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one

C21H41O3P — CID 90181487

IUPAC3-(7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one
SMILESCCCCCCCC(=O)C(P)(CC)OCCCCCC(=O)C(C)CC
InChIInChI=1S/C21H41O3P/c1-5-8-9-10-13-16-20(23)21(25,7-3)24-17-14-11-12-15-19(22)18(4)6-2/h18H,5-17,25H2,1-4H3
InChIKeyOYPYELLLWNKLGT-UHFFFAOYSA-N
MW372.53 g/mol
LogP6.09
Rot. Bonds17

About 3-(7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one

3-(7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one (PubChem CID 90181487) has the molecular formula C21H41O3P and a molecular weight of 372.53 g/mol. Its IUPAC name is 3-(7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one.

Molecular Properties

Compound Name3-(7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one
PubChem CID90181487
Molecular FormulaC21H41O3P
Molecular Weight372.53 g/mol
Exact Mass372.28
IUPAC Name3-(7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one
SMILESCCCCCCCC(=O)C(P)(CC)OCCCCCC(=O)C(C)CC
InChIInChI=1S/C21H41O3P/c1-5-8-9-10-13-16-20(23)21(25,7-3)24-17-14-11-12-15-19(22)18(4)6-2/h18H,5-17,25H2,1-4H3
InChIKeyOYPYELLLWNKLGT-UHFFFAOYSA-N
XLogP6.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one
CID 90248450
2,19-dimethylhenicosane-3,18-dione
CID 138498522
1-methoxy-3-methyltridecan-4-one
CID 115807260
9-methylundecane-2,8-dione
CID 178033213
8-methyl-7-oxodecanoic acid
CID 121216549
15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
CID 18510098
11-amino-3-methylundecan-4-one
CID 176580818
(9Z,12Z,15Z)-3-methylhenicosa-9,12,15-trien-4-one
CID 155312053
2-methylhexadecan-3-one
CID 58030381
25-methylnonatetracontane-24,26-dione
CID 173069947

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one?
The IUPAC name of 3-(7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one (CID 90181487) is 3-(7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one.
What is the SMILES notation for 3-(7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one?
The canonical SMILES for 3-(7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one is CCCCCCCC(=O)C(P)(CC)OCCCCCC(=O)C(C)CC.
What is the InChIKey of 3-(7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one?
The InChIKey is OYPYELLLWNKLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41O3P/c1-5-8-9-10-13-16-20(23)21(25,7-3)24-17-14-11-12-15-19(22)18(4)6-2/h18H,5-17,25H2,1-4H3.
What are the key properties of 3-(7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one?
3-(7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one has a molecular weight of 372.53 g/mol, XLogP of 6.09, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one is sourced from PubChem (CID 90181487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).