1-[2-[1-[4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-dien-1-yl]oxyethoxy]ethoxy]-2,3-dihydronaphthalene

C28H40O3 — CID 123282455

IUPAC1-[2-[1-[4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-dien-1-yl]oxyethoxy]ethoxy]-2,3-dihydronaphthalene
SMILESCC(OCCOC1=c2ccccc2=CCC1)OC1=CC=C(C(C(C)C)C(C)(C)C)CC1
InChIInChI=1S/C28H40O3/c1-20(2)27(28(4,5)6)23-14-16-24(17-15-23)31-21(3)29-18-19-30-26-13-9-11-22-10-7-8-12-25(22)26/h7-8,10-12,14,16,20-21,27H,9,13,15,17-19H2,1-6H3
InChIKeyBEGVRKVSPLXEAI-UHFFFAOYSA-N
MW424.63 g/mol
LogP5.69
Rot. Bonds9

About 1-[2-[1-[4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-dien-1-yl]oxyethoxy]ethoxy]-2,3-dihydronaphthalene

1-[2-[1-[4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-dien-1-yl]oxyethoxy]ethoxy]-2,3-dihydronaphthalene (PubChem CID 123282455) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is 1-[2-[1-[4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-dien-1-yl]oxyethoxy]ethoxy]-2,3-dihydronaphthalene.

Molecular Properties

Compound Name1-[2-[1-[4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-dien-1-yl]oxyethoxy]ethoxy]-2,3-dihydronaphthalene
PubChem CID123282455
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name1-[2-[1-[4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-dien-1-yl]oxyethoxy]ethoxy]-2,3-dihydronaphthalene
SMILESCC(OCCOC1=c2ccccc2=CCC1)OC1=CC=C(C(C(C)C)C(C)(C)C)CC1
InChIInChI=1S/C28H40O3/c1-20(2)27(28(4,5)6)23-14-16-24(17-15-23)31-21(3)29-18-19-30-26-13-9-11-22-10-7-8-12-25(22)26/h7-8,10-12,14,16,20-21,27H,9,13,15,17-19H2,1-6H3
InChIKeyBEGVRKVSPLXEAI-UHFFFAOYSA-N
XLogP5.69
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-[1-[4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-dien-1-yl]oxyethoxy]ethoxy]-2,3-dihydronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-dien-1-yl]oxyethoxy]ethoxy]-2,3-dihydronaphthalene?
The IUPAC name of 1-[2-[1-[4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-dien-1-yl]oxyethoxy]ethoxy]-2,3-dihydronaphthalene (CID 123282455) is 1-[2-[1-[4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-dien-1-yl]oxyethoxy]ethoxy]-2,3-dihydronaphthalene.
What is the SMILES notation for 1-[2-[1-[4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-dien-1-yl]oxyethoxy]ethoxy]-2,3-dihydronaphthalene?
The canonical SMILES for 1-[2-[1-[4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-dien-1-yl]oxyethoxy]ethoxy]-2,3-dihydronaphthalene is CC(OCCOC1=c2ccccc2=CCC1)OC1=CC=C(C(C(C)C)C(C)(C)C)CC1.
What is the InChIKey of 1-[2-[1-[4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-dien-1-yl]oxyethoxy]ethoxy]-2,3-dihydronaphthalene?
The InChIKey is BEGVRKVSPLXEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O3/c1-20(2)27(28(4,5)6)23-14-16-24(17-15-23)31-21(3)29-18-19-30-26-13-9-11-22-10-7-8-12-25(22)26/h7-8,10-12,14,16,20-21,27H,9,13,15,17-19H2,1-6H3.
What are the key properties of 1-[2-[1-[4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-dien-1-yl]oxyethoxy]ethoxy]-2,3-dihydronaphthalene?
1-[2-[1-[4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-dien-1-yl]oxyethoxy]ethoxy]-2,3-dihydronaphthalene has a molecular weight of 424.63 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[4-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-dien-1-yl]oxyethoxy]ethoxy]-2,3-dihydronaphthalene is sourced from PubChem (CID 123282455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).