1,2-bis[2-(2-chloroethoxy)ethoxy]-3-pentadecylbenzene

C29H50Cl2O4 — CID 15138491

IUPAC1,2-bis[2-(2-chloroethoxy)ethoxy]-3-pentadecylbenzene
SMILESCCCCCCCCCCCCCCCc1cccc(OCCOCCCl)c1OCCOCCCl
InChIInChI=1S/C29H50Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-27-17-15-18-28(34-25-23-32-21-19-30)29(27)35-26-24-33-22-20-31/h15,17-18H,2-14,16,19-26H2,1H3
InChIKeyOPMBVPDWGZTOCK-UHFFFAOYSA-N
MW533.62 g/mol
LogP8.59
Rot. Bonds26

About 1,2-bis[2-(2-chloroethoxy)ethoxy]-3-pentadecylbenzene

1,2-bis[2-(2-chloroethoxy)ethoxy]-3-pentadecylbenzene (PubChem CID 15138491) has the molecular formula C29H50Cl2O4 and a molecular weight of 533.62 g/mol. Its IUPAC name is 1,2-bis[2-(2-chloroethoxy)ethoxy]-3-pentadecylbenzene.

Molecular Properties

Compound Name1,2-bis[2-(2-chloroethoxy)ethoxy]-3-pentadecylbenzene
PubChem CID15138491
Molecular FormulaC29H50Cl2O4
Molecular Weight533.62 g/mol
Exact Mass532.31
IUPAC Name1,2-bis[2-(2-chloroethoxy)ethoxy]-3-pentadecylbenzene
SMILESCCCCCCCCCCCCCCCc1cccc(OCCOCCCl)c1OCCOCCCl
InChIInChI=1S/C29H50Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-27-17-15-18-28(34-25-23-32-21-19-30)29(27)35-26-24-33-22-20-31/h15,17-18H,2-14,16,19-26H2,1H3
InChIKeyOPMBVPDWGZTOCK-UHFFFAOYSA-N
XLogP8.59
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[3-octoxy-2-[2-[2-(2-octoxyphenoxy)ethoxy]ethoxy]phenyl]methanol
CID 102217189
2-[2-[2-[2-[2-[2-[2-[2-(2-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 20520040
1-(chloromethyl)-3-methoxy-2-nonoxybenzene
CID 43471649
1-(chloromethyl)-2-decoxy-3-methoxybenzene
CID 63535867
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
2-[2-[2-(2-octylphenoxy)ethoxy]ethoxy]ethanol;sulfuric acid
CID 172695363
1-heptyl-2-octadecoxybenzene
CID 139667653
1-octadecoxy-2-tridecylbenzene
CID 139667656
2-(3-ethoxy-2-heptoxyphenyl)ethanamine
CID 60905453
2-(3-ethoxy-2-pentoxyphenyl)ethanamine
CID 54930821
2-[2-(3-butyl-2-chlorophenoxy)ethoxy]ethanol
CID 70975521

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[2-(2-chloroethoxy)ethoxy]-3-pentadecylbenzene?
The IUPAC name of 1,2-bis[2-(2-chloroethoxy)ethoxy]-3-pentadecylbenzene (CID 15138491) is 1,2-bis[2-(2-chloroethoxy)ethoxy]-3-pentadecylbenzene.
What is the SMILES notation for 1,2-bis[2-(2-chloroethoxy)ethoxy]-3-pentadecylbenzene?
The canonical SMILES for 1,2-bis[2-(2-chloroethoxy)ethoxy]-3-pentadecylbenzene is CCCCCCCCCCCCCCCc1cccc(OCCOCCCl)c1OCCOCCCl.
What is the InChIKey of 1,2-bis[2-(2-chloroethoxy)ethoxy]-3-pentadecylbenzene?
The InChIKey is OPMBVPDWGZTOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50Cl2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-27-17-15-18-28(34-25-23-32-21-19-30)29(27)35-26-24-33-22-20-31/h15,17-18H,2-14,16,19-26H2,1H3.
What are the key properties of 1,2-bis[2-(2-chloroethoxy)ethoxy]-3-pentadecylbenzene?
1,2-bis[2-(2-chloroethoxy)ethoxy]-3-pentadecylbenzene has a molecular weight of 533.62 g/mol, XLogP of 8.59, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[2-(2-chloroethoxy)ethoxy]-3-pentadecylbenzene is sourced from PubChem (CID 15138491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).