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

C21H41O4P — CID 90248450

IUPAC3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one
SMILESCCCCCCCC(=O)C(P)(CC)OCCCCCC(=O)C(C)(O)CC
InChIInChI=1S/C21H41O4P/c1-5-8-9-10-12-16-19(23)21(26,7-3)25-17-14-11-13-15-18(22)20(4,24)6-2/h24H,5-17,26H2,1-4H3
InChIKeyNFLSPKSHHSOHDH-UHFFFAOYSA-N
MW388.53 g/mol
LogP5.20
Rot. Bonds17

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

3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one (PubChem CID 90248450) has the molecular formula C21H41O4P and a molecular weight of 388.53 g/mol. Its IUPAC name is 3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one.

Molecular Properties

Compound Name3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one
PubChem CID90248450
Molecular FormulaC21H41O4P
Molecular Weight388.53 g/mol
Exact Mass388.27
IUPAC Name3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one
SMILESCCCCCCCC(=O)C(P)(CC)OCCCCCC(=O)C(C)(O)CC
InChIInChI=1S/C21H41O4P/c1-5-8-9-10-12-16-19(23)21(26,7-3)25-17-14-11-13-15-18(22)20(4,24)6-2/h24H,5-17,26H2,1-4H3
InChIKeyNFLSPKSHHSOHDH-UHFFFAOYSA-N
XLogP5.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-6-oxononoxy)-3-phosphanylundecan-4-one
CID 90181487
3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one
CID 89425948
2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one
CID 170205344
3-ethoxy-3-methyltridecan-4-one
CID 116746962
1-amino-2-hydroxy-2-methyltetradecan-3-one
CID 141154227
azane;2-dodecoxypropan-2-ol
CID 87960511
3-ethyl-3-hydroxydecan-4-one
CID 103446891
diethyl-methyl-(3-oxo-2-tetradecoxytetradecan-2-yl)azanium chloride
CID 18783315
2-heptoxy-2-methylbutanoic acid
CID 19807820
2-methyl-2-nonadecoxybutanoic acid
CID 88680932
2-hexoxy-2-methylpropanoic acid
CID 114989010
3-amino-3-methylhexadecan-4-one
CID 116590430

Frequently Asked Questions

What is the IUPAC name of 3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one?
The IUPAC name of 3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one (CID 90248450) is 3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one.
What is the SMILES notation for 3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one?
The canonical SMILES for 3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one is CCCCCCCC(=O)C(P)(CC)OCCCCCC(=O)C(C)(O)CC.
What is the InChIKey of 3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one?
The InChIKey is NFLSPKSHHSOHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41O4P/c1-5-8-9-10-12-16-19(23)21(26,7-3)25-17-14-11-13-15-18(22)20(4,24)6-2/h24H,5-17,26H2,1-4H3.
What are the key properties of 3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one?
3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one has a molecular weight of 388.53 g/mol, XLogP of 5.20, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one is sourced from PubChem (CID 90248450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).