pentyl 2-methyl-3-[pentoxy(phenyl)phosphoryl]propanoate

C20H33O4P — CID 90415427

IUPACpentyl 2-methyl-3-[pentoxy(phenyl)phosphoryl]propanoate
SMILESCCCCCOC(=O)C(C)CP(=O)(OCCCCC)c1ccccc1
InChIInChI=1S/C20H33O4P/c1-4-6-11-15-23-20(21)18(3)17-25(22,24-16-12-7-5-2)19-13-9-8-10-14-19/h8-10,13-14,18H,4-7,11-12,15-17H2,1-3H3
InChIKeyCJDYCDPKWMDBRD-UHFFFAOYSA-N
MW368.45 g/mol
LogP5.17
Rot. Bonds13

About pentyl 2-methyl-3-[pentoxy(phenyl)phosphoryl]propanoate

pentyl 2-methyl-3-[pentoxy(phenyl)phosphoryl]propanoate (PubChem CID 90415427) has the molecular formula C20H33O4P and a molecular weight of 368.45 g/mol. Its IUPAC name is pentyl 2-methyl-3-[pentoxy(phenyl)phosphoryl]propanoate.

Molecular Properties

Compound Namepentyl 2-methyl-3-[pentoxy(phenyl)phosphoryl]propanoate
PubChem CID90415427
Molecular FormulaC20H33O4P
Molecular Weight368.45 g/mol
Exact Mass368.21
IUPAC Namepentyl 2-methyl-3-[pentoxy(phenyl)phosphoryl]propanoate
SMILESCCCCCOC(=O)C(C)CP(=O)(OCCCCC)c1ccccc1
InChIInChI=1S/C20H33O4P/c1-4-6-11-15-23-20(21)18(3)17-25(22,24-16-12-7-5-2)19-13-9-8-10-14-19/h8-10,13-14,18H,4-7,11-12,15-17H2,1-3H3
InChIKeyCJDYCDPKWMDBRD-UHFFFAOYSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.45
LogP ≤ 55.17
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

pentyl (2S)-2-phenylpropanoate
CID 70845237
di(tridecoxy)phosphorylbenzene
CID 87531060
[decoxy(phenyl)phosphoryl]benzene
CID 135066173
[2-methylpropoxy(tridecoxy)phosphoryl]benzene
CID 91723456
dioctyl benzene-1,2-dicarboxylate;diphenylphosphorylbenzene
CID 160937449
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
dihexyl 2-phenylpropanedioate
CID 19931020
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 101266594
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
butyl 3-[methoxy(phenyl)phosphoryl]propanoate
CID 139662468
[2-chlorooctyl(ethoxy)phosphoryl]benzene
CID 135065727

Frequently Asked Questions

What is the IUPAC name of pentyl 2-methyl-3-[pentoxy(phenyl)phosphoryl]propanoate?
The IUPAC name of pentyl 2-methyl-3-[pentoxy(phenyl)phosphoryl]propanoate (CID 90415427) is pentyl 2-methyl-3-[pentoxy(phenyl)phosphoryl]propanoate.
What is the SMILES notation for pentyl 2-methyl-3-[pentoxy(phenyl)phosphoryl]propanoate?
The canonical SMILES for pentyl 2-methyl-3-[pentoxy(phenyl)phosphoryl]propanoate is CCCCCOC(=O)C(C)CP(=O)(OCCCCC)c1ccccc1.
What is the InChIKey of pentyl 2-methyl-3-[pentoxy(phenyl)phosphoryl]propanoate?
The InChIKey is CJDYCDPKWMDBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33O4P/c1-4-6-11-15-23-20(21)18(3)17-25(22,24-16-12-7-5-2)19-13-9-8-10-14-19/h8-10,13-14,18H,4-7,11-12,15-17H2,1-3H3.
What are the key properties of pentyl 2-methyl-3-[pentoxy(phenyl)phosphoryl]propanoate?
pentyl 2-methyl-3-[pentoxy(phenyl)phosphoryl]propanoate has a molecular weight of 368.45 g/mol, XLogP of 5.17, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-methyl-3-[pentoxy(phenyl)phosphoryl]propanoate is sourced from PubChem (CID 90415427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).