1,3-dichloro-2-(2-heptoxyethoxymethyl)benzene

C16H24Cl2O2 — CID 118329197

IUPAC1,3-dichloro-2-(2-heptoxyethoxymethyl)benzene
SMILESCCCCCCCOCCOCc1c(Cl)cccc1Cl
InChIInChI=1S/C16H24Cl2O2/c1-2-3-4-5-6-10-19-11-12-20-13-14-15(17)8-7-9-16(14)18/h7-9H,2-6,10-13H2,1H3
InChIKeyWTHAVNCCAWRFNF-UHFFFAOYSA-N
MW319.27 g/mol
LogP5.50
Rot. Bonds11

About 1,3-dichloro-2-(2-heptoxyethoxymethyl)benzene

1,3-dichloro-2-(2-heptoxyethoxymethyl)benzene (PubChem CID 118329197) has the molecular formula C16H24Cl2O2 and a molecular weight of 319.27 g/mol. Its IUPAC name is 1,3-dichloro-2-(2-heptoxyethoxymethyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-(2-heptoxyethoxymethyl)benzene
PubChem CID118329197
Molecular FormulaC16H24Cl2O2
Molecular Weight319.27 g/mol
Exact Mass318.12
IUPAC Name1,3-dichloro-2-(2-heptoxyethoxymethyl)benzene
SMILESCCCCCCCOCCOCc1c(Cl)cccc1Cl
InChIInChI=1S/C16H24Cl2O2/c1-2-3-4-5-6-10-19-11-12-20-13-14-15(17)8-7-9-16(14)18/h7-9H,2-6,10-13H2,1H3
InChIKeyWTHAVNCCAWRFNF-UHFFFAOYSA-N
XLogP5.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.27
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]ethanamine
CID 82352768
6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]-2-methylhexanal
CID 141399860
N-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]methanamine
CID 170043449
2-hexadecoxyethoxymethylbenzene
CID 19965709
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
1-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]octane
CID 86197097
1-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]heptane
CID 150797704
1-[2-(2-tetradecoxyethoxy)ethoxy]tetradecane
CID 10743953
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octadecane
CID 86345710
1-(2-octoxyethoxy)octane
CID 12711862

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(2-heptoxyethoxymethyl)benzene?
The IUPAC name of 1,3-dichloro-2-(2-heptoxyethoxymethyl)benzene (CID 118329197) is 1,3-dichloro-2-(2-heptoxyethoxymethyl)benzene.
What is the SMILES notation for 1,3-dichloro-2-(2-heptoxyethoxymethyl)benzene?
The canonical SMILES for 1,3-dichloro-2-(2-heptoxyethoxymethyl)benzene is CCCCCCCOCCOCc1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-(2-heptoxyethoxymethyl)benzene?
The InChIKey is WTHAVNCCAWRFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2O2/c1-2-3-4-5-6-10-19-11-12-20-13-14-15(17)8-7-9-16(14)18/h7-9H,2-6,10-13H2,1H3.
What are the key properties of 1,3-dichloro-2-(2-heptoxyethoxymethyl)benzene?
1,3-dichloro-2-(2-heptoxyethoxymethyl)benzene has a molecular weight of 319.27 g/mol, XLogP of 5.50, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(2-heptoxyethoxymethyl)benzene is sourced from PubChem (CID 118329197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).