lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane

C53H96AlLiO8 — CID 158398283

IUPAClithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane
SMILESC.CCCCCCCCCCCCCCCCOc1cc(C(=O)OCC)cc(C(=O)OCC)c1.CCCCCCCCCCCCCCCCOc1cc(CO)cc(CO)c1.[AlH3].[H-].[Li+]
InChIInChI=1S/C28H46O5.C24H42O3.CH4.Al.Li.4H/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-26-22-24(27(29)31-5-2)21-25(23-26)28(30)32-6-3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-24-18-22(20-25)17-23(19-24)21-26;;;;;;;/h21-23H,4-20H2,1-3H3;17-19,25-26H,2-16,20-21H2,1H3;1H4;;;;;;/q;;;;+1;;;;-1
InChIKeyMSHPMYCQCPFVNT-UHFFFAOYSA-N
MW895.27 g/mol
LogP11.00
Rot. Bonds38

About lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane

lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane (PubChem CID 158398283) has the molecular formula C53H96AlLiO8 and a molecular weight of 895.27 g/mol. Its IUPAC name is lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane.

Molecular Properties

Compound Namelithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane
PubChem CID158398283
Molecular FormulaC53H96AlLiO8
Molecular Weight895.27 g/mol
Exact Mass894.71
IUPAC Namelithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane
SMILESC.CCCCCCCCCCCCCCCCOc1cc(C(=O)OCC)cc(C(=O)OCC)c1.CCCCCCCCCCCCCCCCOc1cc(CO)cc(CO)c1.[AlH3].[H-].[Li+]
InChIInChI=1S/C28H46O5.C24H42O3.CH4.Al.Li.4H/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-26-22-24(27(29)31-5-2)21-25(23-26)28(30)32-6-3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-24-18-22(20-25)17-23(19-24)21-26;;;;;;;/h21-23H,4-20H2,1-3H3;17-19,25-26H,2-16,20-21H2,1H3;1H4;;;;;;/q;;;;+1;;;;-1
InChIKeyMSHPMYCQCPFVNT-UHFFFAOYSA-N
XLogP11.00
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.27
LogP ≤ 511.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane 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

[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
[3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane
CID 169256035
(3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate
CID 59372710
diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate
CID 23255595
(3,5-dipentoxyphenyl)methanol
CID 121005447
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-octoxybenzoate
CID 18955745
2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile
CID 90344302
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
CID 102270700
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane?
The IUPAC name of lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane (CID 158398283) is lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane.
What is the SMILES notation for lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane?
The canonical SMILES for lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane is C.CCCCCCCCCCCCCCCCOc1cc(C(=O)OCC)cc(C(=O)OCC)c1.CCCCCCCCCCCCCCCCOc1cc(CO)cc(CO)c1.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane?
The InChIKey is MSHPMYCQCPFVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O5.C24H42O3.CH4.Al.Li.4H/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-26-22-24(27(29)31-5-2)21-25(23-26)28(30)32-6-3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-24-18-22(20-25)17-23(19-24)21-26;;;;;;;/h21-23H,4-20H2,1-3H3;17-19,25-26H,2-16,20-21H2,1H3;1H4;;;;;;/q;;;;+1;;;;-1.
What are the key properties of lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane?
lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane has a molecular weight of 895.27 g/mol, XLogP of 11.00, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane is sourced from PubChem (CID 158398283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).