4-butan-2-yloxy-3-(hydroxymethyl)-5-methoxybenzaldehyde;2-(diethoxyphosphorylmethyl)-9-methyl-7-(phosphorosooxymethyl)-9-propylfluorene;ethoxyethane

C40H58O10P2 — CID 123215898

IUPAC4-butan-2-yloxy-3-(hydroxymethyl)-5-methoxybenzaldehyde;2-(diethoxyphosphorylmethyl)-9-methyl-7-(phosphorosooxymethyl)-9-propylfluorene;ethoxyethane
SMILESCCC(C)Oc1c(CO)cc(C=O)cc1OC.CCCC1(C)c2cc(COP=O)ccc2-c2ccc(CP(=O)(OCC)OCC)cc21.CCOCC
InChIInChI=1S/C23H30O5P2.C13H18O4.C4H10O/c1-5-12-23(4)21-13-17(15-26-29-24)8-10-19(21)20-11-9-18(14-22(20)23)16-30(25,27-6-2)28-7-3;1-4-9(2)17-13-11(8-15)5-10(7-14)6-12(13)16-3;1-3-5-4-2/h8-11,13-14H,5-7,12,15-16H2,1-4H3;5-7,9,15H,4,8H2,1-3H3;3-4H2,1-2H3
InChIKeySDEAYFLZKWCJCB-UHFFFAOYSA-N
MW760.84 g/mol
LogP10.48
Rot. Bonds19

About 4-butan-2-yloxy-3-(hydroxymethyl)-5-methoxybenzaldehyde;2-(diethoxyphosphorylmethyl)-9-methyl-7-(phosphorosooxymethyl)-9-propylfluorene;ethoxyethane

4-butan-2-yloxy-3-(hydroxymethyl)-5-methoxybenzaldehyde;2-(diethoxyphosphorylmethyl)-9-methyl-7-(phosphorosooxymethyl)-9-propylfluorene;ethoxyethane (PubChem CID 123215898) has the molecular formula C40H58O10P2 and a molecular weight of 760.84 g/mol. Its IUPAC name is 4-butan-2-yloxy-3-(hydroxymethyl)-5-methoxybenzaldehyde;2-(diethoxyphosphorylmethyl)-9-methyl-7-(phosphorosooxymethyl)-9-propylfluorene;ethoxyethane.

Molecular Properties

Compound Name4-butan-2-yloxy-3-(hydroxymethyl)-5-methoxybenzaldehyde;2-(diethoxyphosphorylmethyl)-9-methyl-7-(phosphorosooxymethyl)-9-propylfluorene;ethoxyethane
PubChem CID123215898
Molecular FormulaC40H58O10P2
Molecular Weight760.84 g/mol
Exact Mass760.35
IUPAC Name4-butan-2-yloxy-3-(hydroxymethyl)-5-methoxybenzaldehyde;2-(diethoxyphosphorylmethyl)-9-methyl-7-(phosphorosooxymethyl)-9-propylfluorene;ethoxyethane
SMILESCCC(C)Oc1c(CO)cc(C=O)cc1OC.CCCC1(C)c2cc(COP=O)ccc2-c2ccc(CP(=O)(OCC)OCC)cc21.CCOCC
InChIInChI=1S/C23H30O5P2.C13H18O4.C4H10O/c1-5-12-23(4)21-13-17(15-26-29-24)8-10-19(21)20-11-9-18(14-22(20)23)16-30(25,27-6-2)28-7-3;1-4-9(2)17-13-11(8-15)5-10(7-14)6-12(13)16-3;1-3-5-4-2/h8-11,13-14H,5-7,12,15-16H2,1-4H3;5-7,9,15H,4,8H2,1-3H3;3-4H2,1-2H3
InChIKeySDEAYFLZKWCJCB-UHFFFAOYSA-N
XLogP10.48
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.84
LogP ≤ 510.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-butan-2-yloxy-3-(hydroxymethyl)-5-methoxybenzaldehyde;2-(diethoxyphosphorylmethyl)-9-methyl-7-(phosphorosooxymethyl)-9-propylfluorene;ethoxyethane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-3-(hydroxymethyl)-5-methoxybenzaldehyde;2-(diethoxyphosphorylmethyl)-9-methyl-7-(phosphorosooxymethyl)-9-propylfluorene;ethoxyethane?
The IUPAC name of 4-butan-2-yloxy-3-(hydroxymethyl)-5-methoxybenzaldehyde;2-(diethoxyphosphorylmethyl)-9-methyl-7-(phosphorosooxymethyl)-9-propylfluorene;ethoxyethane (CID 123215898) is 4-butan-2-yloxy-3-(hydroxymethyl)-5-methoxybenzaldehyde;2-(diethoxyphosphorylmethyl)-9-methyl-7-(phosphorosooxymethyl)-9-propylfluorene;ethoxyethane.
What is the SMILES notation for 4-butan-2-yloxy-3-(hydroxymethyl)-5-methoxybenzaldehyde;2-(diethoxyphosphorylmethyl)-9-methyl-7-(phosphorosooxymethyl)-9-propylfluorene;ethoxyethane?
The canonical SMILES for 4-butan-2-yloxy-3-(hydroxymethyl)-5-methoxybenzaldehyde;2-(diethoxyphosphorylmethyl)-9-methyl-7-(phosphorosooxymethyl)-9-propylfluorene;ethoxyethane is CCC(C)Oc1c(CO)cc(C=O)cc1OC.CCCC1(C)c2cc(COP=O)ccc2-c2ccc(CP(=O)(OCC)OCC)cc21.CCOCC.
What is the InChIKey of 4-butan-2-yloxy-3-(hydroxymethyl)-5-methoxybenzaldehyde;2-(diethoxyphosphorylmethyl)-9-methyl-7-(phosphorosooxymethyl)-9-propylfluorene;ethoxyethane?
The InChIKey is SDEAYFLZKWCJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5P2.C13H18O4.C4H10O/c1-5-12-23(4)21-13-17(15-26-29-24)8-10-19(21)20-11-9-18(14-22(20)23)16-30(25,27-6-2)28-7-3;1-4-9(2)17-13-11(8-15)5-10(7-14)6-12(13)16-3;1-3-5-4-2/h8-11,13-14H,5-7,12,15-16H2,1-4H3;5-7,9,15H,4,8H2,1-3H3;3-4H2,1-2H3.
What are the key properties of 4-butan-2-yloxy-3-(hydroxymethyl)-5-methoxybenzaldehyde;2-(diethoxyphosphorylmethyl)-9-methyl-7-(phosphorosooxymethyl)-9-propylfluorene;ethoxyethane?
4-butan-2-yloxy-3-(hydroxymethyl)-5-methoxybenzaldehyde;2-(diethoxyphosphorylmethyl)-9-methyl-7-(phosphorosooxymethyl)-9-propylfluorene;ethoxyethane has a molecular weight of 760.84 g/mol, XLogP of 10.48, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-3-(hydroxymethyl)-5-methoxybenzaldehyde;2-(diethoxyphosphorylmethyl)-9-methyl-7-(phosphorosooxymethyl)-9-propylfluorene;ethoxyethane is sourced from PubChem (CID 123215898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).