1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene

C17H28O2 — CID 23534

IUPAC1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene
SMILESCCOC(OCC)C(C)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C17H28O2/c1-6-18-17(19-7-2)14(5)12-15-8-10-16(11-9-15)13(3)4/h8-11,13-14,17H,6-7,12H2,1-5H3
InChIKeyYZGBDMRJUNSBTG-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.39
Rot. Bonds8

About 1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene

1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene (PubChem CID 23534) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene
PubChem CID23534
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene
SMILESCCOC(OCC)C(C)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C17H28O2/c1-6-18-17(19-7-2)14(5)12-15-8-10-16(11-9-15)13(3)4/h8-11,13-14,17H,6-7,12H2,1-5H3
InChIKeyYZGBDMRJUNSBTG-UHFFFAOYSA-N
XLogP4.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

Phenyl acetaldehyde dimethyl acetal
CID 60995
2-Phenylpropionaldehyde dimethyl acetal
CID 62336
Acetaldehyde phenethyl propyl acetal
CID 61403
Phenyl acetaldehyde diisobutyl acetal
CID 71544
Phenylacetaldehyde diethyl acetal
CID 80584
Acetaldehyde butyl phenethyl acetal
CID 62876
1,1-Bis(phenethyloxy)ethane
CID 101592
Benzene, (2-(1-ethoxyethoxy)ethyl)-
CID 102849
alpha-Amylcinnamaldehyde dimethyl acetal
CID 6005821
2-Phenylpropanal propylene glycol acetal
CID 236687
1,3-Dioxolane, 2-(1-phenylethyl)-
CID 97785
alpha-Amylcinnamaldehyde diethyl acetal
CID 108505

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene?
The IUPAC name of 1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene (CID 23534) is 1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene is CCOC(OCC)C(C)Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene?
The InChIKey is YZGBDMRJUNSBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-6-18-17(19-7-2)14(5)12-15-8-10-16(11-9-15)13(3)4/h8-11,13-14,17H,6-7,12H2,1-5H3.
What are the key properties of 1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene?
1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene has a molecular weight of 264.41 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxy-2-methylpropyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 23534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).