5-(chloromethyl)-1,2,3-tridodecoxybenzene

C43H79ClO3 — CID 66959757

IUPAC5-(chloromethyl)-1,2,3-tridodecoxybenzene
SMILESCCCCCCCCCCCCOc1cc(CCl)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C43H79ClO3/c1-4-7-10-13-16-19-22-25-28-31-34-45-41-37-40(39-44)38-42(46-35-32-29-26-23-20-17-14-11-8-5-2)43(41)47-36-33-30-27-24-21-18-15-12-9-6-3/h37-38H,4-36,39H2,1-3H3
InChIKeyTZPUTMAFBSQBFS-UHFFFAOYSA-N
MW679.56 g/mol
LogP15.32
Rot. Bonds37

About 5-(chloromethyl)-1,2,3-tridodecoxybenzene

5-(chloromethyl)-1,2,3-tridodecoxybenzene (PubChem CID 66959757) has the molecular formula C43H79ClO3 and a molecular weight of 679.56 g/mol. Its IUPAC name is 5-(chloromethyl)-1,2,3-tridodecoxybenzene.

Molecular Properties

Compound Name5-(chloromethyl)-1,2,3-tridodecoxybenzene
PubChem CID66959757
Molecular FormulaC43H79ClO3
Molecular Weight679.56 g/mol
Exact Mass678.57
IUPAC Name5-(chloromethyl)-1,2,3-tridodecoxybenzene
SMILESCCCCCCCCCCCCOc1cc(CCl)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C43H79ClO3/c1-4-7-10-13-16-19-22-25-28-31-34-45-41-37-40(39-44)38-42(46-35-32-29-26-23-20-17-14-11-8-5-2)43(41)47-36-33-30-27-24-21-18-15-12-9-6-3/h37-38H,4-36,39H2,1-3H3
InChIKeyTZPUTMAFBSQBFS-UHFFFAOYSA-N
XLogP15.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.56
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethyl-1,2,3-triheptoxybenzene
CID 66940139
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene
CID 43129659
4-(chloromethyl)-1,2-dioctoxybenzene
CID 86084009
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium
CID 102527795
5-(chloromethyl)-1,2,3-trihexoxybenzene;methane;methyl 3,5-dihexoxy-4-hexylbenzoate;hydrate
CID 161315231
1-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580
4-(chloromethyl)-2-ethoxy-1-heptoxybenzene
CID 43129653

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,2,3-tridodecoxybenzene?
The IUPAC name of 5-(chloromethyl)-1,2,3-tridodecoxybenzene (CID 66959757) is 5-(chloromethyl)-1,2,3-tridodecoxybenzene.
What is the SMILES notation for 5-(chloromethyl)-1,2,3-tridodecoxybenzene?
The canonical SMILES for 5-(chloromethyl)-1,2,3-tridodecoxybenzene is CCCCCCCCCCCCOc1cc(CCl)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 5-(chloromethyl)-1,2,3-tridodecoxybenzene?
The InChIKey is TZPUTMAFBSQBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H79ClO3/c1-4-7-10-13-16-19-22-25-28-31-34-45-41-37-40(39-44)38-42(46-35-32-29-26-23-20-17-14-11-8-5-2)43(41)47-36-33-30-27-24-21-18-15-12-9-6-3/h37-38H,4-36,39H2,1-3H3.
What are the key properties of 5-(chloromethyl)-1,2,3-tridodecoxybenzene?
5-(chloromethyl)-1,2,3-tridodecoxybenzene has a molecular weight of 679.56 g/mol, XLogP of 15.32, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,2,3-tridodecoxybenzene is sourced from PubChem (CID 66959757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).