2-chloro-3,4,5,6-tetramethyloxane

C9H17ClO — CID 20707641

IUPAC2-chloro-3,4,5,6-tetramethyloxane
SMILESCC1OC(Cl)C(C)C(C)C1C
InChIInChI=1S/C9H17ClO/c1-5-6(2)8(4)11-9(10)7(5)3/h5-9H,1-4H3
InChIKeyTXBJAVNNMUGTQL-UHFFFAOYSA-N
MW176.69 g/mol
LogP2.88
Rot. Bonds

About 2-chloro-3,4,5,6-tetramethyloxane

2-chloro-3,4,5,6-tetramethyloxane (PubChem CID 20707641) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 2-chloro-3,4,5,6-tetramethyloxane.

Molecular Properties

Compound Name2-chloro-3,4,5,6-tetramethyloxane
PubChem CID20707641
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name2-chloro-3,4,5,6-tetramethyloxane
SMILESCC1OC(Cl)C(C)C(C)C1C
InChIInChI=1S/C9H17ClO/c1-5-6(2)8(4)11-9(10)7(5)3/h5-9H,1-4H3
InChIKeyTXBJAVNNMUGTQL-UHFFFAOYSA-N
XLogP2.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.88
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

Pyran, 4-chloro-3-propyltetrahydro-
CID 141642
(2S,4S)-4-chloro-2-(2-methylpropyl)oxane
CID 44411545
(2R,4S,6S)-4-chloro-2-methyl-6-(2-methylpropyl)oxane
CID 44411648
(2R,6S)-4-chloro-2,6-bis(2-methylpropyl)oxane
CID 44411649
4-Chloro-3-n-butyltetrahydropyran
CID 543450
(3S,4R)-4-chloro-3-ethyltetrahydro-2H-pyran
CID 643019
2H-pyran, 4-chloro-3-ethyltetrahydro-, (3S,4S)-
CID 643020
(2R,3S,4R)-4-chloro-3-ethyl-2-methyltetrahydro-2H-pyran
CID 643023
(2R,3R,4R)-4-chloro-3-ethyl-2-methyltetrahydro-2H-pyran
CID 643024
(2R,6S)-4-chloro-2,6-di(propan-2-yl)oxane
CID 13549665
3-(Dichloromethyl)-2,2-dimethyloxane
CID 14027502
4-Chloro-3-ethyloxane
CID 13087289

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4,5,6-tetramethyloxane?
The IUPAC name of 2-chloro-3,4,5,6-tetramethyloxane (CID 20707641) is 2-chloro-3,4,5,6-tetramethyloxane.
What is the SMILES notation for 2-chloro-3,4,5,6-tetramethyloxane?
The canonical SMILES for 2-chloro-3,4,5,6-tetramethyloxane is CC1OC(Cl)C(C)C(C)C1C.
What is the InChIKey of 2-chloro-3,4,5,6-tetramethyloxane?
The InChIKey is TXBJAVNNMUGTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO/c1-5-6(2)8(4)11-9(10)7(5)3/h5-9H,1-4H3.
What are the key properties of 2-chloro-3,4,5,6-tetramethyloxane?
2-chloro-3,4,5,6-tetramethyloxane has a molecular weight of 176.69 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4,5,6-tetramethyloxane is sourced from PubChem (CID 20707641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).