benzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate

C19H31O3P — CID 59035937

IUPACbenzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate
SMILESCCCC(CC)CP(C)(=O)CC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H31O3P/c1-5-10-17(6-2)15-23(4,21)14-16(3)19(20)22-13-18-11-8-7-9-12-18/h7-9,11-12,16-17H,5-6,10,13-15H2,1-4H3
InChIKeyQOJWSJUYVPOIRN-UHFFFAOYSA-N
MW338.43 g/mol
LogP5.19
Rot. Bonds10

About benzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate

benzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate (PubChem CID 59035937) has the molecular formula C19H31O3P and a molecular weight of 338.43 g/mol. Its IUPAC name is benzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate
PubChem CID59035937
Molecular FormulaC19H31O3P
Molecular Weight338.43 g/mol
Exact Mass338.20
IUPAC Namebenzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate
SMILESCCCC(CC)CP(C)(=O)CC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C19H31O3P/c1-5-10-17(6-2)15-23(4,21)14-16(3)19(20)22-13-18-11-8-7-9-12-18/h7-9,11-12,16-17H,5-6,10,13-15H2,1-4H3
InChIKeyQOJWSJUYVPOIRN-UHFFFAOYSA-N
XLogP5.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.43
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate
CID 102355540
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
[(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium
CID 7350020
benzyl 2-methylhex-5-enoate
CID 14713099
benzyl 2-methyl-3-propylsulfanylpropanoate
CID 106483742
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
benzyl 2,5-dimethyltetradecanoate
CID 177381525
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
benzyl 2-formylpentanoate
CID 173416593
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
benzyl 3,4-dimethylhexanoate
CID 123356915
methyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid
CID 59235825

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate?
The IUPAC name of benzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate (CID 59035937) is benzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate.
What is the SMILES notation for benzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate?
The canonical SMILES for benzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate is CCCC(CC)CP(C)(=O)CC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate?
The InChIKey is QOJWSJUYVPOIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31O3P/c1-5-10-17(6-2)15-23(4,21)14-16(3)19(20)22-13-18-11-8-7-9-12-18/h7-9,11-12,16-17H,5-6,10,13-15H2,1-4H3.
What are the key properties of benzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate?
benzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate has a molecular weight of 338.43 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate is sourced from PubChem (CID 59035937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).