6-bis(2,4,6-trimethylbenzoyl)phosphanylhexyl acetate

C28H37O4P — CID 59218782

IUPAC6-bis(2,4,6-trimethylbenzoyl)phosphanylhexyl acetate
SMILESCC(=O)OCCCCCCP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C28H37O4P/c1-18-14-20(3)25(21(4)15-18)27(30)33(13-11-9-8-10-12-32-24(7)29)28(31)26-22(5)16-19(2)17-23(26)6/h14-17H,8-13H2,1-7H3
InChIKeyLQZPWVUDBXQHKP-UHFFFAOYSA-N
MW468.57 g/mol
LogP7.12
Rot. Bonds11

About 6-bis(2,4,6-trimethylbenzoyl)phosphanylhexyl acetate

6-bis(2,4,6-trimethylbenzoyl)phosphanylhexyl acetate (PubChem CID 59218782) has the molecular formula C28H37O4P and a molecular weight of 468.57 g/mol. Its IUPAC name is 6-bis(2,4,6-trimethylbenzoyl)phosphanylhexyl acetate.

Molecular Properties

Compound Name6-bis(2,4,6-trimethylbenzoyl)phosphanylhexyl acetate
PubChem CID59218782
Molecular FormulaC28H37O4P
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name6-bis(2,4,6-trimethylbenzoyl)phosphanylhexyl acetate
SMILESCC(=O)OCCCCCCP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C28H37O4P/c1-18-14-20(3)25(21(4)15-18)27(30)33(13-11-9-8-10-12-32-24(7)29)28(31)26-22(5)16-19(2)17-23(26)6/h14-17H,8-13H2,1-7H3
InChIKeyLQZPWVUDBXQHKP-UHFFFAOYSA-N
XLogP7.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 57.12
H-Bond Donors ≤ 50
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-aminopropyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone
CID 123930266
11-acetyloxyundecyl acetate
CID 87784419
2,2-bis[3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoyloxymethyl]butyl 3-bis(2,4,6-trimethylbenzoyl)phosphanylpropanoate
CID 90093706
6-(2,4-dimethylphenyl)hex-5-enyl acetate
CID 72594663
8-sulfanyloctyl acetate
CID 19068319
11-sulfanylundecyl acetate
CID 101045220
[methyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone
CID 59218785
4-[Bis(4-methylphenyl)stannyl]butyl acetate
CID 78068064
octyl 2-(2,4,6-trimethylbenzoyl)hexanoate
CID 87923398
octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol
CID 87969151
9-(6-methylnaphthalen-2-yl)nonyl acetate
CID 171920221
decyl acetate;ethyl acetate
CID 158679657

Frequently Asked Questions

What is the IUPAC name of 6-bis(2,4,6-trimethylbenzoyl)phosphanylhexyl acetate?
The IUPAC name of 6-bis(2,4,6-trimethylbenzoyl)phosphanylhexyl acetate (CID 59218782) is 6-bis(2,4,6-trimethylbenzoyl)phosphanylhexyl acetate.
What is the SMILES notation for 6-bis(2,4,6-trimethylbenzoyl)phosphanylhexyl acetate?
The canonical SMILES for 6-bis(2,4,6-trimethylbenzoyl)phosphanylhexyl acetate is CC(=O)OCCCCCCP(C(=O)c1c(C)cc(C)cc1C)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 6-bis(2,4,6-trimethylbenzoyl)phosphanylhexyl acetate?
The InChIKey is LQZPWVUDBXQHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37O4P/c1-18-14-20(3)25(21(4)15-18)27(30)33(13-11-9-8-10-12-32-24(7)29)28(31)26-22(5)16-19(2)17-23(26)6/h14-17H,8-13H2,1-7H3.
What are the key properties of 6-bis(2,4,6-trimethylbenzoyl)phosphanylhexyl acetate?
6-bis(2,4,6-trimethylbenzoyl)phosphanylhexyl acetate has a molecular weight of 468.57 g/mol, XLogP of 7.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bis(2,4,6-trimethylbenzoyl)phosphanylhexyl acetate is sourced from PubChem (CID 59218782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).