3-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,4,5-trimethyloxolane

C18H27ClO — CID 65158343

IUPAC3-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,4,5-trimethyloxolane
SMILESCC(C)Cc1ccc(C(Cl)C2C(C)OC(C)C2C)cc1
InChIInChI=1S/C18H27ClO/c1-11(2)10-15-6-8-16(9-7-15)18(19)17-12(3)13(4)20-14(17)5/h6-9,11-14,17-18H,10H2,1-5H3
InChIKeyRVQXWSLKIHZKIV-UHFFFAOYSA-N
MW294.87 g/mol
LogP5.22
Rot. Bonds4

About 3-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,4,5-trimethyloxolane

3-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,4,5-trimethyloxolane (PubChem CID 65158343) has the molecular formula C18H27ClO and a molecular weight of 294.87 g/mol. Its IUPAC name is 3-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,4,5-trimethyloxolane.

Molecular Properties

Compound Name3-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,4,5-trimethyloxolane
PubChem CID65158343
Molecular FormulaC18H27ClO
Molecular Weight294.87 g/mol
Exact Mass294.18
IUPAC Name3-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,4,5-trimethyloxolane
SMILESCC(C)Cc1ccc(C(Cl)C2C(C)OC(C)C2C)cc1
InChIInChI=1S/C18H27ClO/c1-11(2)10-15-6-8-16(9-7-15)18(19)17-12(3)13(4)20-14(17)5/h6-9,11-14,17-18H,10H2,1-5H3
InChIKeyRVQXWSLKIHZKIV-UHFFFAOYSA-N
XLogP5.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.87
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylpropyl)phenyl]-(2,4,5-trimethyloxolan-3-yl)methanol
CID 65160016
3-[chloro-(4-fluoro-3-methylphenyl)methyl]-2,4,5-trimethyloxolane
CID 79746653
2-methyl-3-[4-(2-methylpropyl)phenyl]oxirane
CID 116863433
1-(1-chloropropyl)-4-(2-methylpropyl)benzene
CID 11745911
1-(1-chloro-3-methylbutyl)-4-(2-methylpropyl)benzene
CID 63430577
1-(2-methylpropyl)-4-[1-[4-(2-methylpropyl)phenyl]ethyl]benzene
CID 11044622
1-(1-chloroethyl)-4-(2-methylpropyl)benzene;1-[4-(2-methylpropyl)phenyl]ethanol;hydrochloride
CID 159111103
1-[chloro-(2,2-dimethylcyclohexyl)methyl]-4-(2-methylpropyl)benzene
CID 107181911
3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2,4,5-trimethyloxolane
CID 65157819
N-[(4-ethylphenyl)-(2,4,5-trimethyloxolan-3-yl)methyl]propan-1-amine
CID 65156334
ethane;methane;1-(2-methylpropyl)-4-propan-2-ylbenzene
CID 144724990
2,2-dimethyl-1-[4-(2-methylpropyl)phenyl]propan-1-amine
CID 43093450

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,4,5-trimethyloxolane?
The IUPAC name of 3-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,4,5-trimethyloxolane (CID 65158343) is 3-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,4,5-trimethyloxolane.
What is the SMILES notation for 3-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,4,5-trimethyloxolane?
The canonical SMILES for 3-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,4,5-trimethyloxolane is CC(C)Cc1ccc(C(Cl)C2C(C)OC(C)C2C)cc1.
What is the InChIKey of 3-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,4,5-trimethyloxolane?
The InChIKey is RVQXWSLKIHZKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO/c1-11(2)10-15-6-8-16(9-7-15)18(19)17-12(3)13(4)20-14(17)5/h6-9,11-14,17-18H,10H2,1-5H3.
What are the key properties of 3-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,4,5-trimethyloxolane?
3-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,4,5-trimethyloxolane has a molecular weight of 294.87 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,4,5-trimethyloxolane is sourced from PubChem (CID 65158343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).