1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol

C42H58O11 — CID 177177408

IUPAC1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol
SMILESC=CCOCC(COCC(COCC(O)COCC(COCC1COC(C)(C)O1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C42H58O11/c1-4-20-44-26-38(49-21-34-14-8-5-9-15-34)29-47-30-39(50-22-35-16-10-6-11-17-35)27-45-24-37(43)25-46-28-40(51-23-36-18-12-7-13-19-36)31-48-32-41-33-52-42(2,3)53-41/h4-19,37-41,43H,1,20-33H2,2-3H3
InChIKeyBPRXLHPWQGHBMG-UHFFFAOYSA-N
MW738.92 g/mol
LogP5.52
Rot. Bonds29

About 1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol

1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol (PubChem CID 177177408) has the molecular formula C42H58O11 and a molecular weight of 738.92 g/mol. Its IUPAC name is 1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol.

Molecular Properties

Compound Name1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol
PubChem CID177177408
Molecular FormulaC42H58O11
Molecular Weight738.92 g/mol
Exact Mass738.40
IUPAC Name1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol
SMILESC=CCOCC(COCC(COCC(O)COCC(COCC1COC(C)(C)O1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C42H58O11/c1-4-20-44-26-38(49-21-34-14-8-5-9-15-34)29-47-30-39(50-22-35-16-10-6-11-17-35)27-45-24-37(43)25-46-28-40(51-23-36-18-12-7-13-19-36)31-48-32-41-33-52-42(2,3)53-41/h4-19,37-41,43H,1,20-33H2,2-3H3
InChIKeyBPRXLHPWQGHBMG-UHFFFAOYSA-N
XLogP5.52
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.92
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol?
The IUPAC name of 1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol (CID 177177408) is 1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol.
What is the SMILES notation for 1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol?
The canonical SMILES for 1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol is C=CCOCC(COCC(COCC(O)COCC(COCC1COC(C)(C)O1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol?
The InChIKey is BPRXLHPWQGHBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58O11/c1-4-20-44-26-38(49-21-34-14-8-5-9-15-34)29-47-30-39(50-22-35-16-10-6-11-17-35)27-45-24-37(43)25-46-28-40(51-23-36-18-12-7-13-19-36)31-48-32-41-33-52-42(2,3)53-41/h4-19,37-41,43H,1,20-33H2,2-3H3.
What are the key properties of 1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol?
1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol has a molecular weight of 738.92 g/mol, XLogP of 5.52, 29 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol is sourced from PubChem (CID 177177408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).