5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate

C52H93ClO8 — CID 161315231

IUPAC5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate
SMILESC.CCCCCCOc1cc(C(=O)OC)cc(OCCCCCC)c1CCCCCC.CCCCCCOc1cc(CCl)cc(OCCCCCC)c1OCCCCCC.O
InChIInChI=1S/C26H44O4.C25H43ClO3.CH4.H2O/c1-5-8-11-14-17-23-24(29-18-15-12-9-6-2)20-22(26(27)28-4)21-25(23)30-19-16-13-10-7-3;1-4-7-10-13-16-27-23-19-22(21-26)20-24(28-17-14-11-8-5-2)25(23)29-18-15-12-9-6-3;;/h20-21H,5-19H2,1-4H3;19-20H,4-18,21H2,1-3H3;1H4;1H2
InChIKeyCKWAJVPAECJKLH-UHFFFAOYSA-N
MW881.76 g/mol
LogP15.63
Rot. Bonds37

About 5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate

5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate (PubChem CID 161315231) has the molecular formula C52H93ClO8 and a molecular weight of 881.76 g/mol. Its IUPAC name is 5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate.

Molecular Properties

Compound Name5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate
PubChem CID161315231
Molecular FormulaC52H93ClO8
Molecular Weight881.76 g/mol
Exact Mass880.66
IUPAC Name5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate
SMILESC.CCCCCCOc1cc(C(=O)OC)cc(OCCCCCC)c1CCCCCC.CCCCCCOc1cc(CCl)cc(OCCCCCC)c1OCCCCCC.O
InChIInChI=1S/C26H44O4.C25H43ClO3.CH4.H2O/c1-5-8-11-14-17-23-24(29-18-15-12-9-6-2)20-22(26(27)28-4)21-25(23)30-19-16-13-10-7-3;1-4-7-10-13-16-27-23-19-22(21-26)20-24(28-17-14-11-8-5-2)25(23)29-18-15-12-9-6-3;;/h20-21H,5-19H2,1-4H3;19-20H,4-18,21H2,1-3H3;1H4;1H2
InChIKeyCKWAJVPAECJKLH-UHFFFAOYSA-N
XLogP15.63
TPSA103.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.76
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-1,2,3-trihexoxybenzene;methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-trimethylbenzoate
CID 91609753
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
methyl 3,4,5-tripropoxybenzoate
CID 19820325
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
CID 10395776
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
(3,4,5-trioctoxyphenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 102156209

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate?
The IUPAC name of 5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate (CID 161315231) is 5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate.
What is the SMILES notation for 5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate?
The canonical SMILES for 5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate is C.CCCCCCOc1cc(C(=O)OC)cc(OCCCCCC)c1CCCCCC.CCCCCCOc1cc(CCl)cc(OCCCCCC)c1OCCCCCC.O.
What is the InChIKey of 5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate?
The InChIKey is CKWAJVPAECJKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O4.C25H43ClO3.CH4.H2O/c1-5-8-11-14-17-23-24(29-18-15-12-9-6-2)20-22(26(27)28-4)21-25(23)30-19-16-13-10-7-3;1-4-7-10-13-16-27-23-19-22(21-26)20-24(28-17-14-11-8-5-2)25(23)29-18-15-12-9-6-3;;/h20-21H,5-19H2,1-4H3;19-20H,4-18,21H2,1-3H3;1H4;1H2.
What are the key properties of 5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate?
5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate has a molecular weight of 881.76 g/mol, XLogP of 15.63, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate is sourced from PubChem (CID 161315231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).