1,2,3,4-tetrachloro-5-heptoxybenzene

C13H16Cl4O — CID 101293567

IUPAC1,2,3,4-tetrachloro-5-heptoxybenzene
SMILESCCCCCCCOc1cc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H16Cl4O/c1-2-3-4-5-6-7-18-10-8-9(14)11(15)13(17)12(10)16/h8H,2-7H2,1H3
InChIKeyVVLYLNFQKDTHTF-UHFFFAOYSA-N
MW330.08 g/mol
LogP6.65
Rot. Bonds7

About 1,2,3,4-tetrachloro-5-heptoxybenzene

1,2,3,4-tetrachloro-5-heptoxybenzene (PubChem CID 101293567) has the molecular formula C13H16Cl4O and a molecular weight of 330.08 g/mol. Its IUPAC name is 1,2,3,4-tetrachloro-5-heptoxybenzene.

Molecular Properties

Compound Name1,2,3,4-tetrachloro-5-heptoxybenzene
PubChem CID101293567
Molecular FormulaC13H16Cl4O
Molecular Weight330.08 g/mol
Exact Mass328.00
IUPAC Name1,2,3,4-tetrachloro-5-heptoxybenzene
SMILESCCCCCCCOc1cc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H16Cl4O/c1-2-3-4-5-6-7-18-10-8-9(14)11(15)13(17)12(10)16/h8H,2-7H2,1H3
InChIKeyVVLYLNFQKDTHTF-UHFFFAOYSA-N
XLogP6.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.08
LogP ≤ 56.65
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_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trichloro-4-octoxybenzene
CID 23191648
1,2,4-trichloro-5-undecoxybenzene
CID 518118
1,2,3-trichloro-4-pentoxybenzene
CID 101293544
1,2,3-trichloro-5-heptoxybenzene
CID 101293566
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1,2,3,4,5-pentachloro-6-octoxybenzene
CID 19820106
6,7-dichloro-1,4,9,10-tetra(heptadecoxy)anthracene
CID 139930013
1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate
CID 91705446
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
1-chloro-4-fluoro-2-octoxybenzene
CID 114264358
3-chloro-4-nonoxyaniline
CID 43129005

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrachloro-5-heptoxybenzene?
The IUPAC name of 1,2,3,4-tetrachloro-5-heptoxybenzene (CID 101293567) is 1,2,3,4-tetrachloro-5-heptoxybenzene.
What is the SMILES notation for 1,2,3,4-tetrachloro-5-heptoxybenzene?
The canonical SMILES for 1,2,3,4-tetrachloro-5-heptoxybenzene is CCCCCCCOc1cc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3,4-tetrachloro-5-heptoxybenzene?
The InChIKey is VVLYLNFQKDTHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl4O/c1-2-3-4-5-6-7-18-10-8-9(14)11(15)13(17)12(10)16/h8H,2-7H2,1H3.
What are the key properties of 1,2,3,4-tetrachloro-5-heptoxybenzene?
1,2,3,4-tetrachloro-5-heptoxybenzene has a molecular weight of 330.08 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrachloro-5-heptoxybenzene is sourced from PubChem (CID 101293567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).