[[3-(2,3-dimethylbut-2-enyl)-2,4,6-trimethylbenzoyl]-(2-methylpropyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone

C30H41O3P — CID 123469420

IUPAC[[3-(2,3-dimethylbut-2-enyl)-2,4,6-trimethylbenzoyl]-(2-methylpropyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SMILESCC(C)=C(C)Cc1c(C)cc(C)c(C(=O)P(=O)(CC(C)C)C(=O)c2c(C)cc(C)cc2C)c1C
InChIInChI=1S/C30H41O3P/c1-17(2)16-34(33,29(31)27-22(8)12-19(5)13-23(27)9)30(32)28-24(10)14-21(7)26(25(28)11)15-20(6)18(3)4/h12-14,17H,15-16H2,1-11H3
InChIKeyBPEDZWVQSHYEAS-UHFFFAOYSA-N
MW480.63 g/mol
LogP8.44
Rot. Bonds8

About [[3-(2,3-dimethylbut-2-enyl)-2,4,6-trimethylbenzoyl]-(2-methylpropyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone

[[3-(2,3-dimethylbut-2-enyl)-2,4,6-trimethylbenzoyl]-(2-methylpropyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 123469420) has the molecular formula C30H41O3P and a molecular weight of 480.63 g/mol. Its IUPAC name is [[3-(2,3-dimethylbut-2-enyl)-2,4,6-trimethylbenzoyl]-(2-methylpropyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[[3-(2,3-dimethylbut-2-enyl)-2,4,6-trimethylbenzoyl]-(2-methylpropyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
PubChem CID123469420
Molecular FormulaC30H41O3P
Molecular Weight480.63 g/mol
Exact Mass480.28
IUPAC Name[[3-(2,3-dimethylbut-2-enyl)-2,4,6-trimethylbenzoyl]-(2-methylpropyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SMILESCC(C)=C(C)Cc1c(C)cc(C)c(C(=O)P(=O)(CC(C)C)C(=O)c2c(C)cc(C)cc2C)c1C
InChIInChI=1S/C30H41O3P/c1-17(2)16-34(33,29(31)27-22(8)12-19(5)13-23(27)9)30(32)28-24(10)14-21(7)26(25(28)11)15-20(6)18(3)4/h12-14,17H,15-16H2,1-11H3
InChIKeyBPEDZWVQSHYEAS-UHFFFAOYSA-N
XLogP8.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-(2,3-dimethylbut-2-enyl)-2,4,6-trimethylbenzoyl]-(2-methylpropyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [[3-(2,3-dimethylbut-2-enyl)-2,4,6-trimethylbenzoyl]-(2-methylpropyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone (CID 123469420) is [[3-(2,3-dimethylbut-2-enyl)-2,4,6-trimethylbenzoyl]-(2-methylpropyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [[3-(2,3-dimethylbut-2-enyl)-2,4,6-trimethylbenzoyl]-(2-methylpropyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [[3-(2,3-dimethylbut-2-enyl)-2,4,6-trimethylbenzoyl]-(2-methylpropyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone is CC(C)=C(C)Cc1c(C)cc(C)c(C(=O)P(=O)(CC(C)C)C(=O)c2c(C)cc(C)cc2C)c1C.
What is the InChIKey of [[3-(2,3-dimethylbut-2-enyl)-2,4,6-trimethylbenzoyl]-(2-methylpropyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is BPEDZWVQSHYEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41O3P/c1-17(2)16-34(33,29(31)27-22(8)12-19(5)13-23(27)9)30(32)28-24(10)14-21(7)26(25(28)11)15-20(6)18(3)4/h12-14,17H,15-16H2,1-11H3.
What are the key properties of [[3-(2,3-dimethylbut-2-enyl)-2,4,6-trimethylbenzoyl]-(2-methylpropyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
[[3-(2,3-dimethylbut-2-enyl)-2,4,6-trimethylbenzoyl]-(2-methylpropyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 480.63 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(2,3-dimethylbut-2-enyl)-2,4,6-trimethylbenzoyl]-(2-methylpropyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 123469420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).