3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane

C22H33O4P — CID 174400566

IUPAC3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane
SMILESCc1cc(C)c(C(=O)C2(C(C(=O)O)C(C)(C)C)CCCCC2)c(C)c1.O=P
InChIInChI=1S/C22H32O3.HOP/c1-14-12-15(2)17(16(3)13-14)19(23)22(10-8-7-9-11-22)18(20(24)25)21(4,5)6;1-2/h12-13,18H,7-11H2,1-6H3,(H,24,25);2H
InChIKeyVSZAKNFDQCQVBV-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.97
Rot. Bonds4

About 3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane

3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane (PubChem CID 174400566) has the molecular formula C22H33O4P and a molecular weight of 392.48 g/mol. Its IUPAC name is 3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane.

Molecular Properties

Compound Name3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane
PubChem CID174400566
Molecular FormulaC22H33O4P
Molecular Weight392.48 g/mol
Exact Mass392.21
IUPAC Name3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane
SMILESCc1cc(C)c(C(=O)C2(C(C(=O)O)C(C)(C)C)CCCCC2)c(C)c1.O=P
InChIInChI=1S/C22H32O3.HOP/c1-14-12-15(2)17(16(3)13-14)19(23)22(10-8-7-9-11-22)18(20(24)25)21(4,5)6;1-2/h12-13,18H,7-11H2,1-6H3,(H,24,25);2H
InChIKeyVSZAKNFDQCQVBV-UHFFFAOYSA-N
XLogP5.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane?
The IUPAC name of 3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane (CID 174400566) is 3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane.
What is the SMILES notation for 3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane?
The canonical SMILES for 3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane is Cc1cc(C)c(C(=O)C2(C(C(=O)O)C(C)(C)C)CCCCC2)c(C)c1.O=P.
What is the InChIKey of 3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane?
The InChIKey is VSZAKNFDQCQVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3.HOP/c1-14-12-15(2)17(16(3)13-14)19(23)22(10-8-7-9-11-22)18(20(24)25)21(4,5)6;1-2/h12-13,18H,7-11H2,1-6H3,(H,24,25);2H.
What are the key properties of 3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane?
3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane has a molecular weight of 392.48 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[1-(2,4,6-trimethylbenzoyl)cyclohexyl]butanoic acid;oxophosphane is sourced from PubChem (CID 174400566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).