2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol

C16H26O4 — CID 103185079

IUPAC2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol
SMILESCOCCCOCCC(CO)(CO)Cc1ccccc1
InChIInChI=1S/C16H26O4/c1-19-9-5-10-20-11-8-16(13-17,14-18)12-15-6-3-2-4-7-15/h2-4,6-7,17-18H,5,8-14H2,1H3
InChIKeyUNNRTDQQCPXMTD-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.64
Rot. Bonds11

About 2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol

2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol (PubChem CID 103185079) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol
PubChem CID103185079
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol
SMILESCOCCCOCCC(CO)(CO)Cc1ccccc1
InChIInChI=1S/C16H26O4/c1-19-9-5-10-20-11-8-16(13-17,14-18)12-15-6-3-2-4-7-15/h2-4,6-7,17-18H,5,8-14H2,1H3
InChIKeyUNNRTDQQCPXMTD-UHFFFAOYSA-N
XLogP1.64
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-2-(2-methoxyethyl)propane-1,3-diol
CID 79450709
[2,2-bis(bromomethyl)-4-butoxybutyl]benzene
CID 79453191
2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol
CID 131987442
2-benzyl-2-ethylpropane-1,3-diol
CID 19862076
2-(hydroxymethyl)-2-(13-phenyltridecoxymethyl)propane-1,3-diol
CID 175512316
2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid
CID 106489385
2,2-dimethyl-3-(3-phenylmethoxypropoxy)propan-1-ol
CID 165127154
2-[3,5-bis(3-methoxypropyl)phenyl]-1-phenylpropan-2-ol
CID 90763204
2-(2-methoxyethylamino)-2-methyl-3-phenylpropan-1-ol
CID 114987479
[2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene
CID 79447378
2-methyl-4-(3-methylbutoxy)-1-phenylbutan-2-amine
CID 114992850
1-methoxy-3-[3-(3-methoxypropoxy)propoxy]propane
CID 6432627

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol?
The IUPAC name of 2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol (CID 103185079) is 2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol?
The canonical SMILES for 2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol is COCCCOCCC(CO)(CO)Cc1ccccc1.
What is the InChIKey of 2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol?
The InChIKey is UNNRTDQQCPXMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-19-9-5-10-20-11-8-16(13-17,14-18)12-15-6-3-2-4-7-15/h2-4,6-7,17-18H,5,8-14H2,1H3.
What are the key properties of 2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol?
2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol has a molecular weight of 282.38 g/mol, XLogP of 1.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol is sourced from PubChem (CID 103185079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).