2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane

C17H25ClO — CID 65157605

IUPAC2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane
SMILESCc1c(C)c(C)c(C(Cl)CC2CCCO2)c(C)c1C
InChIInChI=1S/C17H25ClO/c1-10-11(2)13(4)17(14(5)12(10)3)16(18)9-15-7-6-8-19-15/h15-16H,6-9H2,1-5H3
InChIKeyCTCLJCXIRBXVOS-UHFFFAOYSA-N
MW280.84 g/mol
LogP5.08
Rot. Bonds3

About 2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane

2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane (PubChem CID 65157605) has the molecular formula C17H25ClO and a molecular weight of 280.84 g/mol. Its IUPAC name is 2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane.

Molecular Properties

Compound Name2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane
PubChem CID65157605
Molecular FormulaC17H25ClO
Molecular Weight280.84 g/mol
Exact Mass280.16
IUPAC Name2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane
SMILESCc1c(C)c(C)c(C(Cl)CC2CCCO2)c(C)c1C
InChIInChI=1S/C17H25ClO/c1-10-11(2)13(4)17(14(5)12(10)3)16(18)9-15-7-6-8-19-15/h15-16H,6-9H2,1-5H3
InChIKeyCTCLJCXIRBXVOS-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.84
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane 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

2-[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]oxolane
CID 65157706
2-[2-chloro-2-(4-methoxy-3,5-dimethylphenyl)ethyl]oxolane
CID 83068363
2-[2-(4-butylphenyl)-2-chloroethyl]oxolane
CID 65157757
2-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]oxolane
CID 65158350
(2S)-2-(3-chloro-2-methylpropyl)oxolane
CID 165447123
(2R)-1-(oxolan-2-yl)propan-2-amine
CID 104932128
2-(oxolan-2-yl)-1-(2,4,6-trimethylphenyl)ethanamine
CID 65154946
1,3-bis(oxolan-2-yl)propan-2-amine
CID 62601237
N-[2-(oxolan-2-yl)-1-(2,3,5,6-tetramethylphenyl)ethyl]propan-1-amine
CID 65156184
1-(oxolan-2-yl)-3-(2,4,6-trimethylphenyl)propan-2-amine
CID 55085081
(2R)-2-(2-methylpropyl)oxane
CID 58653197
N-methyl-1-(oxolan-2-yl)propan-2-amine
CID 60819551

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane?
The IUPAC name of 2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane (CID 65157605) is 2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane.
What is the SMILES notation for 2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane?
The canonical SMILES for 2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane is Cc1c(C)c(C)c(C(Cl)CC2CCCO2)c(C)c1C.
What is the InChIKey of 2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane?
The InChIKey is CTCLJCXIRBXVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO/c1-10-11(2)13(4)17(14(5)12(10)3)16(18)9-15-7-6-8-19-15/h15-16H,6-9H2,1-5H3.
What are the key properties of 2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane?
2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane has a molecular weight of 280.84 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(2,3,4,5,6-pentamethylphenyl)ethyl]oxolane is sourced from PubChem (CID 65157605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).