2-chloro-3-hexyl-4-methyloxolane

C11H21ClO — CID 23124356

IUPAC2-chloro-3-hexyl-4-methyloxolane
SMILESCCCCCCC1C(C)COC1Cl
InChIInChI=1S/C11H21ClO/c1-3-4-5-6-7-10-9(2)8-13-11(10)12/h9-11H,3-8H2,1-2H3
InChIKeyAGNWIKDEWNPYHA-UHFFFAOYSA-N
MW204.74 g/mol
LogP3.80
Rot. Bonds5

About 2-chloro-3-hexyl-4-methyloxolane

2-chloro-3-hexyl-4-methyloxolane (PubChem CID 23124356) has the molecular formula C11H21ClO and a molecular weight of 204.74 g/mol. Its IUPAC name is 2-chloro-3-hexyl-4-methyloxolane.

Molecular Properties

Compound Name2-chloro-3-hexyl-4-methyloxolane
PubChem CID23124356
Molecular FormulaC11H21ClO
Molecular Weight204.74 g/mol
Exact Mass204.13
IUPAC Name2-chloro-3-hexyl-4-methyloxolane
SMILESCCCCCCC1C(C)COC1Cl
InChIInChI=1S/C11H21ClO/c1-3-4-5-6-7-10-9(2)8-13-11(10)12/h9-11H,3-8H2,1-2H3
InChIKeyAGNWIKDEWNPYHA-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.74
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Pyran, 4-chloro-3-heptyltetrahydro-
CID 141641
4-Chloro-3-n-hexyltetrahydropyran
CID 534582
7-Chloro-1-methoxy-3,7-dimethyloctane
CID 88546632
[1-Chloro-4-(2,2,2-trifluoroethoxy)butan-2-yl]cyclopentane
CID 112570455
13-Oxabicyclo[9.3.1]pentadecane, 15-chloro-
CID 534616
14-Oxabicyclo[10.3.0]pentadecane, 2-chloro-
CID 535082
4-Chloro-3-n-butyltetrahydropyran
CID 543450
4-Chloro-3-nonyloxane
CID 13087293
1-(1-Chloro-2-methylbutoxy)octane
CID 23124320
2-Chloro-4-ethyl-3-nonyloxolane
CID 23124321
2-Chloro-4-ethyl-3-(2-methylbutan-2-yl)oxolane
CID 23124322
1-(1-Chloro-2-ethylbutoxy)heptane
CID 23124325

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-hexyl-4-methyloxolane?
The IUPAC name of 2-chloro-3-hexyl-4-methyloxolane (CID 23124356) is 2-chloro-3-hexyl-4-methyloxolane.
What is the SMILES notation for 2-chloro-3-hexyl-4-methyloxolane?
The canonical SMILES for 2-chloro-3-hexyl-4-methyloxolane is CCCCCCC1C(C)COC1Cl.
What is the InChIKey of 2-chloro-3-hexyl-4-methyloxolane?
The InChIKey is AGNWIKDEWNPYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO/c1-3-4-5-6-7-10-9(2)8-13-11(10)12/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-chloro-3-hexyl-4-methyloxolane?
2-chloro-3-hexyl-4-methyloxolane has a molecular weight of 204.74 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-hexyl-4-methyloxolane is sourced from PubChem (CID 23124356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).