[3-(1-hydroxy-2-methylpropoxy)propoxy-(4-phenylbutyl)phosphoryl] acetate

C19H31O6P — CID 87525216

IUPAC[3-(1-hydroxy-2-methylpropoxy)propoxy-(4-phenylbutyl)phosphoryl] acetate
SMILESCC(=O)OP(=O)(CCCCc1ccccc1)OCCCOC(O)C(C)C
InChIInChI=1S/C19H31O6P/c1-16(2)19(21)23-13-9-14-24-26(22,25-17(3)20)15-8-7-12-18-10-5-4-6-11-18/h4-6,10-11,16,19,21H,7-9,12-15H2,1-3H3
InChIKeyBGRRRKDJOBYHLC-UHFFFAOYSA-N
MW386.43 g/mol
LogP4.16
Rot. Bonds13

About [3-(1-hydroxy-2-methylpropoxy)propoxy-(4-phenylbutyl)phosphoryl] acetate

[3-(1-hydroxy-2-methylpropoxy)propoxy-(4-phenylbutyl)phosphoryl] acetate (PubChem CID 87525216) has the molecular formula C19H31O6P and a molecular weight of 386.43 g/mol. Its IUPAC name is [3-(1-hydroxy-2-methylpropoxy)propoxy-(4-phenylbutyl)phosphoryl] acetate.

Molecular Properties

Compound Name[3-(1-hydroxy-2-methylpropoxy)propoxy-(4-phenylbutyl)phosphoryl] acetate
PubChem CID87525216
Molecular FormulaC19H31O6P
Molecular Weight386.43 g/mol
Exact Mass386.19
IUPAC Name[3-(1-hydroxy-2-methylpropoxy)propoxy-(4-phenylbutyl)phosphoryl] acetate
SMILESCC(=O)OP(=O)(CCCCc1ccccc1)OCCCOC(O)C(C)C
InChIInChI=1S/C19H31O6P/c1-16(2)19(21)23-13-9-14-24-26(22,25-17(3)20)15-8-7-12-18-10-5-4-6-11-18/h4-6,10-11,16,19,21H,7-9,12-15H2,1-3H3
InChIKeyBGRRRKDJOBYHLC-UHFFFAOYSA-N
XLogP4.16
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3-(1-hydroxy-2-methylpropoxy)propoxy-(4-phenylbutyl)phosphoryl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-phenylethyl(phenylmethoxy)phosphoryl] acetate
CID 88790998
3-[butyl(octoxy)phosphoryl]oxypropylbenzene
CID 91710244
12-phenyldodecyl dihydrogen phosphate
CID 70388670
6-propan-2-yloxyhexylbenzene
CID 57124523
1-(2-phenylethoxy)propane-1,2-diol
CID 140994820
4-bis(phenylmethoxy)phosphoryloxybutyl acetate
CID 67987945
2-phenylethyl acetate
CID 7654
methyl (2S)-2-(3-phenylpropoxy)propanoate
CID 103337960
(3-oxo-7-phenylheptyl) acetate
CID 175000203
methyl (2R)-2-(3-phenylpropoxy)propanoate
CID 103337959
ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate
CID 91246186
4-(3-phenylpropoxy)pentan-2-ol
CID 64720180

Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxy-2-methylpropoxy)propoxy-(4-phenylbutyl)phosphoryl] acetate?
The IUPAC name of [3-(1-hydroxy-2-methylpropoxy)propoxy-(4-phenylbutyl)phosphoryl] acetate (CID 87525216) is [3-(1-hydroxy-2-methylpropoxy)propoxy-(4-phenylbutyl)phosphoryl] acetate.
What is the SMILES notation for [3-(1-hydroxy-2-methylpropoxy)propoxy-(4-phenylbutyl)phosphoryl] acetate?
The canonical SMILES for [3-(1-hydroxy-2-methylpropoxy)propoxy-(4-phenylbutyl)phosphoryl] acetate is CC(=O)OP(=O)(CCCCc1ccccc1)OCCCOC(O)C(C)C.
What is the InChIKey of [3-(1-hydroxy-2-methylpropoxy)propoxy-(4-phenylbutyl)phosphoryl] acetate?
The InChIKey is BGRRRKDJOBYHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31O6P/c1-16(2)19(21)23-13-9-14-24-26(22,25-17(3)20)15-8-7-12-18-10-5-4-6-11-18/h4-6,10-11,16,19,21H,7-9,12-15H2,1-3H3.
What are the key properties of [3-(1-hydroxy-2-methylpropoxy)propoxy-(4-phenylbutyl)phosphoryl] acetate?
[3-(1-hydroxy-2-methylpropoxy)propoxy-(4-phenylbutyl)phosphoryl] acetate has a molecular weight of 386.43 g/mol, XLogP of 4.16, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxy-2-methylpropoxy)propoxy-(4-phenylbutyl)phosphoryl] acetate is sourced from PubChem (CID 87525216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).