1,7-bis(2-ethenoxyethoxy)heptan-3-ylbenzene

C21H32O4 — CID 167148733

IUPAC1,7-bis(2-ethenoxyethoxy)heptan-3-ylbenzene
SMILESC=COCCOCCCCC(CCOCCOC=C)c1ccccc1
InChIInChI=1S/C21H32O4/c1-3-22-16-18-24-14-9-8-12-21(20-10-6-5-7-11-20)13-15-25-19-17-23-4-2/h3-7,10-11,21H,1-2,8-9,12-19H2
InChIKeyDZADESHIMOBPFQ-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.68
Rot. Bonds17

About 1,7-bis(2-ethenoxyethoxy)heptan-3-ylbenzene

1,7-bis(2-ethenoxyethoxy)heptan-3-ylbenzene (PubChem CID 167148733) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 1,7-bis(2-ethenoxyethoxy)heptan-3-ylbenzene.

Molecular Properties

Compound Name1,7-bis(2-ethenoxyethoxy)heptan-3-ylbenzene
PubChem CID167148733
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name1,7-bis(2-ethenoxyethoxy)heptan-3-ylbenzene
SMILESC=COCCOCCCCC(CCOCCOC=C)c1ccccc1
InChIInChI=1S/C21H32O4/c1-3-22-16-18-24-14-9-8-12-21(20-10-6-5-7-11-20)13-15-25-19-17-23-4-2/h3-7,10-11,21H,1-2,8-9,12-19H2
InChIKeyDZADESHIMOBPFQ-UHFFFAOYSA-N
XLogP4.68
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,6-bis(2-ethenoxyethoxy)hexan-3-ylbenzene
CID 91160938
7-(2-methoxyethoxy)heptan-3-ylbenzene
CID 59850685
[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]benzene
CID 103415412
5-(2-methoxyethoxy)-N-methyl-2-phenylpentan-1-amine
CID 103412550
4-butoxy-2-phenylbutan-1-amine
CID 65429103
1-[2-[2-(2-ethenoxyethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(2-ethenoxyethoxy)ethoxy]ethoxy]ethoxy]ethane
CID 139860327
10-phenyltetradecan-5-ylbenzene
CID 22891787
N-ethyl-4-(2-methoxyethoxy)-2-phenylbutan-1-amine
CID 65430591
6-ethenoxyhexoxybenzene
CID 57094182
tetradec-13-en-7-ylbenzene
CID 140694824
oct-1-en-4-ylbenzene
CID 22247233
icosan-10-ylbenzene
CID 54351357

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(2-ethenoxyethoxy)heptan-3-ylbenzene?
The IUPAC name of 1,7-bis(2-ethenoxyethoxy)heptan-3-ylbenzene (CID 167148733) is 1,7-bis(2-ethenoxyethoxy)heptan-3-ylbenzene.
What is the SMILES notation for 1,7-bis(2-ethenoxyethoxy)heptan-3-ylbenzene?
The canonical SMILES for 1,7-bis(2-ethenoxyethoxy)heptan-3-ylbenzene is C=COCCOCCCCC(CCOCCOC=C)c1ccccc1.
What is the InChIKey of 1,7-bis(2-ethenoxyethoxy)heptan-3-ylbenzene?
The InChIKey is DZADESHIMOBPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-3-22-16-18-24-14-9-8-12-21(20-10-6-5-7-11-20)13-15-25-19-17-23-4-2/h3-7,10-11,21H,1-2,8-9,12-19H2.
What are the key properties of 1,7-bis(2-ethenoxyethoxy)heptan-3-ylbenzene?
1,7-bis(2-ethenoxyethoxy)heptan-3-ylbenzene has a molecular weight of 348.48 g/mol, XLogP of 4.68, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(2-ethenoxyethoxy)heptan-3-ylbenzene is sourced from PubChem (CID 167148733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).