(2R,4S,6S)-4-chloro-2-methyl-6-propyloxane

C9H17ClO — CID 131010757

IUPAC(2R,4S,6S)-4-chloro-2-methyl-6-propyloxane
SMILESCCC[C@H]1C[C@@H](Cl)C[C@@H](C)O1
InChIInChI=1S/C9H17ClO/c1-3-4-9-6-8(10)5-7(2)11-9/h7-9H,3-6H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyDVKDQBQLULUIKW-VGMNWLOBSA-N
MW176.69 g/mol
LogP2.96
Rot. Bonds2

About (2R,4S,6S)-4-chloro-2-methyl-6-propyloxane

(2R,4S,6S)-4-chloro-2-methyl-6-propyloxane (PubChem CID 131010757) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is (2R,4S,6S)-4-chloro-2-methyl-6-propyloxane.

Molecular Properties

Compound Name(2R,4S,6S)-4-chloro-2-methyl-6-propyloxane
PubChem CID131010757
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name(2R,4S,6S)-4-chloro-2-methyl-6-propyloxane
SMILESCCC[C@H]1C[C@@H](Cl)C[C@@H](C)O1
InChIInChI=1S/C9H17ClO/c1-3-4-9-6-8(10)5-7(2)11-9/h7-9H,3-6H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyDVKDQBQLULUIKW-VGMNWLOBSA-N
XLogP2.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.96
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

(2S,4S,6R)-4-chloro-2-hexyl-6-methyloxane
CID 15865907
(2R,6R)-4-chloro-2,6-dimethyloxane
CID 124564332
(2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetic acid
CID 90143930
ethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate
CID 90144002
ethyl (2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetate
CID 90143979
2-heptyl-4-methyloxetane
CID 174470649
2-[(4-propyloxetan-2-yl)methyl]aziridine
CID 163538018
(2R)-2,4-diethyl-6-methyloxane
CID 142157327
[(2S,5S)-3-methyl-5-propyloxolan-2-yl]methanol
CID 159262400
(2S,6R)-2-[2-[(2R,4S,6S)-4,6-dimethyloxan-2-yl]ethyl]-4-iodo-6-methyloxane
CID 155451124
(3R)-3,5-dimethyl-2-propyloxolane;ethane
CID 156747522
3-chloro-8-[(5-methyloxolan-2-yl)methyl]-8-azabicyclo[3.2.1]octane
CID 103139777

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S)-4-chloro-2-methyl-6-propyloxane?
The IUPAC name of (2R,4S,6S)-4-chloro-2-methyl-6-propyloxane (CID 131010757) is (2R,4S,6S)-4-chloro-2-methyl-6-propyloxane.
What is the SMILES notation for (2R,4S,6S)-4-chloro-2-methyl-6-propyloxane?
The canonical SMILES for (2R,4S,6S)-4-chloro-2-methyl-6-propyloxane is CCC[C@H]1C[C@@H](Cl)C[C@@H](C)O1.
What is the InChIKey of (2R,4S,6S)-4-chloro-2-methyl-6-propyloxane?
The InChIKey is DVKDQBQLULUIKW-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H17ClO/c1-3-4-9-6-8(10)5-7(2)11-9/h7-9H,3-6H2,1-2H3/t7-,8+,9+/m1/s1.
What are the key properties of (2R,4S,6S)-4-chloro-2-methyl-6-propyloxane?
(2R,4S,6S)-4-chloro-2-methyl-6-propyloxane has a molecular weight of 176.69 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6S)-4-chloro-2-methyl-6-propyloxane is sourced from PubChem (CID 131010757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).