1,2,3,4,5-pentakis(2-ethenoxyethoxy)-6-methoxycyclohexane

C27H44O11 — CID 20661389

IUPAC1,2,3,4,5-pentakis(2-ethenoxyethoxy)-6-methoxycyclohexane
SMILESC=COCCOC1C(OC)C(OCCOC=C)C(OCCOC=C)C(OCCOC=C)C1OCCOC=C
InChIInChI=1S/C27H44O11/c1-7-29-12-17-34-23-22(28-6)24(35-18-13-30-8-2)26(37-20-15-32-10-4)27(38-21-16-33-11-5)25(23)36-19-14-31-9-3/h7-11,22-27H,1-5,12-21H2,6H3
InChIKeyMAULMULUVABHHV-UHFFFAOYSA-N
MW544.64 g/mol
LogP2.74
Rot. Bonds26

About 1,2,3,4,5-pentakis(2-ethenoxyethoxy)-6-methoxycyclohexane

1,2,3,4,5-pentakis(2-ethenoxyethoxy)-6-methoxycyclohexane (PubChem CID 20661389) has the molecular formula C27H44O11 and a molecular weight of 544.64 g/mol. Its IUPAC name is 1,2,3,4,5-pentakis(2-ethenoxyethoxy)-6-methoxycyclohexane.

Molecular Properties

Compound Name1,2,3,4,5-pentakis(2-ethenoxyethoxy)-6-methoxycyclohexane
PubChem CID20661389
Molecular FormulaC27H44O11
Molecular Weight544.64 g/mol
Exact Mass544.29
IUPAC Name1,2,3,4,5-pentakis(2-ethenoxyethoxy)-6-methoxycyclohexane
SMILESC=COCCOC1C(OC)C(OCCOC=C)C(OCCOC=C)C(OCCOC=C)C1OCCOC=C
InChIInChI=1S/C27H44O11/c1-7-29-12-17-34-23-22(28-6)24(35-18-13-30-8-2)26(37-20-15-32-10-4)27(38-21-16-33-11-5)25(23)36-19-14-31-9-3/h7-11,22-27H,1-5,12-21H2,6H3
InChIKeyMAULMULUVABHHV-UHFFFAOYSA-N
XLogP2.74
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentakis(2-ethenoxyethoxy)-6-methoxycyclohexane?
The IUPAC name of 1,2,3,4,5-pentakis(2-ethenoxyethoxy)-6-methoxycyclohexane (CID 20661389) is 1,2,3,4,5-pentakis(2-ethenoxyethoxy)-6-methoxycyclohexane.
What is the SMILES notation for 1,2,3,4,5-pentakis(2-ethenoxyethoxy)-6-methoxycyclohexane?
The canonical SMILES for 1,2,3,4,5-pentakis(2-ethenoxyethoxy)-6-methoxycyclohexane is C=COCCOC1C(OC)C(OCCOC=C)C(OCCOC=C)C(OCCOC=C)C1OCCOC=C.
What is the InChIKey of 1,2,3,4,5-pentakis(2-ethenoxyethoxy)-6-methoxycyclohexane?
The InChIKey is MAULMULUVABHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O11/c1-7-29-12-17-34-23-22(28-6)24(35-18-13-30-8-2)26(37-20-15-32-10-4)27(38-21-16-33-11-5)25(23)36-19-14-31-9-3/h7-11,22-27H,1-5,12-21H2,6H3.
What are the key properties of 1,2,3,4,5-pentakis(2-ethenoxyethoxy)-6-methoxycyclohexane?
1,2,3,4,5-pentakis(2-ethenoxyethoxy)-6-methoxycyclohexane has a molecular weight of 544.64 g/mol, XLogP of 2.74, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentakis(2-ethenoxyethoxy)-6-methoxycyclohexane is sourced from PubChem (CID 20661389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).