1,2,3-trichloro-5-heptoxybenzene

C13H17Cl3O — CID 101293566

IUPAC1,2,3-trichloro-5-heptoxybenzene
SMILESCCCCCCCOc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl3O/c1-2-3-4-5-6-7-17-10-8-11(14)13(16)12(15)9-10/h8-9H,2-7H2,1H3
InChIKeyQVEVLWSFEWHDRR-UHFFFAOYSA-N
MW295.64 g/mol
LogP6.00
Rot. Bonds7

About 1,2,3-trichloro-5-heptoxybenzene

1,2,3-trichloro-5-heptoxybenzene (PubChem CID 101293566) has the molecular formula C13H17Cl3O and a molecular weight of 295.64 g/mol. Its IUPAC name is 1,2,3-trichloro-5-heptoxybenzene.

Molecular Properties

Compound Name1,2,3-trichloro-5-heptoxybenzene
PubChem CID101293566
Molecular FormulaC13H17Cl3O
Molecular Weight295.64 g/mol
Exact Mass294.03
IUPAC Name1,2,3-trichloro-5-heptoxybenzene
SMILESCCCCCCCOc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl3O/c1-2-3-4-5-6-7-17-10-8-11(14)13(16)12(15)9-10/h8-9H,2-7H2,1H3
InChIKeyQVEVLWSFEWHDRR-UHFFFAOYSA-N
XLogP6.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.64
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4-tetrachloro-5-heptoxybenzene
CID 101293567
1-O-decyl 4-O-(3,4,5-trichlorophenyl) butanedioate
CID 91701592
1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate
CID 91709358
5-butoxy-1,3-dichloro-2-(chloromethyl)benzene
CID 166904722
1-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-chloro-4-decoxybenzonitrile
CID 102724082
1,3,5-tributoxybenzene
CID 15933337
1,2,3,4,5-pentachloro-6-octoxybenzene
CID 19820106
1,3,5-trichloro-2-octadecoxybenzene
CID 20520413
1-butyl-3,5-di(octacosoxy)benzene
CID 91381222

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-5-heptoxybenzene?
The IUPAC name of 1,2,3-trichloro-5-heptoxybenzene (CID 101293566) is 1,2,3-trichloro-5-heptoxybenzene.
What is the SMILES notation for 1,2,3-trichloro-5-heptoxybenzene?
The canonical SMILES for 1,2,3-trichloro-5-heptoxybenzene is CCCCCCCOc1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 1,2,3-trichloro-5-heptoxybenzene?
The InChIKey is QVEVLWSFEWHDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3O/c1-2-3-4-5-6-7-17-10-8-11(14)13(16)12(15)9-10/h8-9H,2-7H2,1H3.
What are the key properties of 1,2,3-trichloro-5-heptoxybenzene?
1,2,3-trichloro-5-heptoxybenzene has a molecular weight of 295.64 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-5-heptoxybenzene is sourced from PubChem (CID 101293566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).