1,3-bis(2-hexoxyethoxy)benzene

C22H38O4 — CID 118037379

IUPAC1,3-bis(2-hexoxyethoxy)benzene
SMILESCCCCCCOCCOc1cccc(OCCOCCCCCC)c1
InChIInChI=1S/C22H38O4/c1-3-5-7-9-14-23-16-18-25-21-12-11-13-22(20-21)26-19-17-24-15-10-8-6-4-2/h11-13,20H,3-10,14-19H2,1-2H3
InChIKeyQDGMRCVBOGDZRR-UHFFFAOYSA-N
MW366.54 g/mol
LogP5.64
Rot. Bonds18

About 1,3-bis(2-hexoxyethoxy)benzene

1,3-bis(2-hexoxyethoxy)benzene (PubChem CID 118037379) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 1,3-bis(2-hexoxyethoxy)benzene.

Molecular Properties

Compound Name1,3-bis(2-hexoxyethoxy)benzene
PubChem CID118037379
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name1,3-bis(2-hexoxyethoxy)benzene
SMILESCCCCCCOCCOc1cccc(OCCOCCCCCC)c1
InChIInChI=1S/C22H38O4/c1-3-5-7-9-14-23-16-18-25-21-12-11-13-22(20-21)26-19-17-24-15-10-8-6-4-2/h11-13,20H,3-10,14-19H2,1-2H3
InChIKeyQDGMRCVBOGDZRR-UHFFFAOYSA-N
XLogP5.64
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihexadecoxybenzene
CID 12686834
2-dodecoxyethoxybenzene
CID 67831231
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214
3-[2-(2-hexoxyethoxy)ethoxy]-N-methylaniline
CID 58828283
2-pentoxyethoxybenzene
CID 54431229
azane;1-ethoxy-3-pentoxybenzene
CID 68858003
4-[2-(2-hexoxyethoxy)ethoxy]-1,2-dimethylbenzene
CID 129113813
[3-(3-hexoxypropoxy)phenyl]methanamine
CID 43254403
1,3-bis[2-(2-ethoxyethoxy)ethoxy]benzene
CID 118036057
1-(methoxymethoxy)-3-octoxybenzene
CID 175530197
1-hexadecoxy-3-methylbenzene
CID 154641790
1-methyl-3-pentadecoxybenzene
CID 154641822

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-hexoxyethoxy)benzene?
The IUPAC name of 1,3-bis(2-hexoxyethoxy)benzene (CID 118037379) is 1,3-bis(2-hexoxyethoxy)benzene.
What is the SMILES notation for 1,3-bis(2-hexoxyethoxy)benzene?
The canonical SMILES for 1,3-bis(2-hexoxyethoxy)benzene is CCCCCCOCCOc1cccc(OCCOCCCCCC)c1.
What is the InChIKey of 1,3-bis(2-hexoxyethoxy)benzene?
The InChIKey is QDGMRCVBOGDZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-3-5-7-9-14-23-16-18-25-21-12-11-13-22(20-21)26-19-17-24-15-10-8-6-4-2/h11-13,20H,3-10,14-19H2,1-2H3.
What are the key properties of 1,3-bis(2-hexoxyethoxy)benzene?
1,3-bis(2-hexoxyethoxy)benzene has a molecular weight of 366.54 g/mol, XLogP of 5.64, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-hexoxyethoxy)benzene is sourced from PubChem (CID 118037379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).