2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol

C28H40O4 — CID 21257839

IUPAC2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol
SMILESCCc1cc(C2(c3ccc(OCCO)c(CC)c3)CCCCCCC2)ccc1OCCO
InChIInChI=1S/C28H40O4/c1-3-22-20-24(10-12-26(22)31-18-16-29)28(14-8-6-5-7-9-15-28)25-11-13-27(32-19-17-30)23(4-2)21-25/h10-13,20-21,29-30H,3-9,14-19H2,1-2H3
InChIKeyMQWJFAPFOXHOQU-UHFFFAOYSA-N
MW440.62 g/mol
LogP5.58
Rot. Bonds10

About 2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol

2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol (PubChem CID 21257839) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is 2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol
PubChem CID21257839
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol
SMILESCCc1cc(C2(c3ccc(OCCO)c(CC)c3)CCCCCCC2)ccc1OCCO
InChIInChI=1S/C28H40O4/c1-3-22-20-24(10-12-26(22)31-18-16-29)28(14-8-6-5-7-9-15-28)25-11-13-27(32-19-17-30)23(4-2)21-25/h10-13,20-21,29-30H,3-9,14-19H2,1-2H3
InChIKeyMQWJFAPFOXHOQU-UHFFFAOYSA-N
XLogP5.58
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol?
The IUPAC name of 2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol (CID 21257839) is 2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol.
What is the SMILES notation for 2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol?
The canonical SMILES for 2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol is CCc1cc(C2(c3ccc(OCCO)c(CC)c3)CCCCCCC2)ccc1OCCO.
What is the InChIKey of 2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol?
The InChIKey is MQWJFAPFOXHOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O4/c1-3-22-20-24(10-12-26(22)31-18-16-29)28(14-8-6-5-7-9-15-28)25-11-13-27(32-19-17-30)23(4-2)21-25/h10-13,20-21,29-30H,3-9,14-19H2,1-2H3.
What are the key properties of 2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol?
2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol has a molecular weight of 440.62 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol is sourced from PubChem (CID 21257839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).