4-(1-chloropropyl)-2-methyloxane

C9H17ClO — CID 79308102

IUPAC4-(1-chloropropyl)-2-methyloxane
SMILESCCC(Cl)C1CCOC(C)C1
InChIInChI=1S/C9H17ClO/c1-3-9(10)8-4-5-11-7(2)6-8/h7-9H,3-6H2,1-2H3
InChIKeyQUFZCHKLOOJWHD-UHFFFAOYSA-N
MW176.69 g/mol
LogP2.82
Rot. Bonds2

About 4-(1-chloropropyl)-2-methyloxane

4-(1-chloropropyl)-2-methyloxane (PubChem CID 79308102) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is 4-(1-chloropropyl)-2-methyloxane.

Molecular Properties

Compound Name4-(1-chloropropyl)-2-methyloxane
PubChem CID79308102
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Name4-(1-chloropropyl)-2-methyloxane
SMILESCCC(Cl)C1CCOC(C)C1
InChIInChI=1S/C9H17ClO/c1-3-9(10)8-4-5-11-7(2)6-8/h7-9H,3-6H2,1-2H3
InChIKeyQUFZCHKLOOJWHD-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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

1-(2-methyloxan-4-yl)propan-1-amine
CID 79308467
(2S,4R)-2-methyl-4-propan-2-yloxane
CID 177186832
(1R)-1-[(2S,4R)-2-methyloxan-4-yl]ethanol
CID 97044423
1-(2-methyloxan-4-yl)ethanamine
CID 66437855
(1S)-1-[(2R,4R)-2-methyloxan-4-yl]ethanol
CID 124526820
4-(1-chloropropyl)-1,2-dimethylcyclohexane
CID 79307796
1-chloropropylcyclopropane;methane
CID 174336736
(2-methyloxan-4-yl)phosphane
CID 156867096
(4R)-2,4-dimethyloxane
CID 129313541
methyl 2-hydroxy-2-(2-methyloxan-4-yl)acetate
CID 66290660
2,4-dimethyloxane;ethane
CID 143101228
1-(5-methyloxolan-3-yl)propan-1-ol
CID 115787725

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropropyl)-2-methyloxane?
The IUPAC name of 4-(1-chloropropyl)-2-methyloxane (CID 79308102) is 4-(1-chloropropyl)-2-methyloxane.
What is the SMILES notation for 4-(1-chloropropyl)-2-methyloxane?
The canonical SMILES for 4-(1-chloropropyl)-2-methyloxane is CCC(Cl)C1CCOC(C)C1.
What is the InChIKey of 4-(1-chloropropyl)-2-methyloxane?
The InChIKey is QUFZCHKLOOJWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO/c1-3-9(10)8-4-5-11-7(2)6-8/h7-9H,3-6H2,1-2H3.
What are the key properties of 4-(1-chloropropyl)-2-methyloxane?
4-(1-chloropropyl)-2-methyloxane has a molecular weight of 176.69 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-2-methyloxane is sourced from PubChem (CID 79308102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).