1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane

C29H46O2 — CID 123311126

IUPAC1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane
SMILESCCC(C)C(CC(C)(C)C)c1ccc(OC(C)OCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C29H46O2/c1-7-20(2)27(18-28(4,5)6)25-8-10-26(11-9-25)31-21(3)30-19-29-15-22-12-23(16-29)14-24(13-22)17-29/h8-11,20-24,27H,7,12-19H2,1-6H3
InChIKeyHMSWLAXWDYRHIY-UHFFFAOYSA-N
MW426.69 g/mol
LogP8.21
Rot. Bonds9

About 1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane

1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane (PubChem CID 123311126) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is 1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane.

Molecular Properties

Compound Name1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane
PubChem CID123311126
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane
SMILESCCC(C)C(CC(C)(C)C)c1ccc(OC(C)OCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C29H46O2/c1-7-20(2)27(18-28(4,5)6)25-8-10-26(11-9-25)31-21(3)30-19-29-15-22-12-23(16-29)14-24(13-22)17-29/h8-11,20-24,27H,7,12-19H2,1-6H3
InChIKeyHMSWLAXWDYRHIY-UHFFFAOYSA-N
XLogP8.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane?
The IUPAC name of 1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane (CID 123311126) is 1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane.
What is the SMILES notation for 1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane?
The canonical SMILES for 1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane is CCC(C)C(CC(C)(C)C)c1ccc(OC(C)OCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane?
The InChIKey is HMSWLAXWDYRHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O2/c1-7-20(2)27(18-28(4,5)6)25-8-10-26(11-9-25)31-21(3)30-19-29-15-22-12-23(16-29)14-24(13-22)17-29/h8-11,20-24,27H,7,12-19H2,1-6H3.
What are the key properties of 1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane?
1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane has a molecular weight of 426.69 g/mol, XLogP of 8.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane is sourced from PubChem (CID 123311126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).