4-(chloromethyl)-4-pentan-2-yloxane

C11H21ClO — CID 107893119

IUPAC4-(chloromethyl)-4-pentan-2-yloxane
SMILESCCCC(C)C1(CCl)CCOCC1
InChIInChI=1S/C11H21ClO/c1-3-4-10(2)11(9-12)5-7-13-8-6-11/h10H,3-9H2,1-2H3
InChIKeyPBVYWOSGSVVMMK-UHFFFAOYSA-N
MW204.74 g/mol
LogP3.46
Rot. Bonds4

About 4-(chloromethyl)-4-pentan-2-yloxane

4-(chloromethyl)-4-pentan-2-yloxane (PubChem CID 107893119) has the molecular formula C11H21ClO and a molecular weight of 204.74 g/mol. Its IUPAC name is 4-(chloromethyl)-4-pentan-2-yloxane.

Molecular Properties

Compound Name4-(chloromethyl)-4-pentan-2-yloxane
PubChem CID107893119
Molecular FormulaC11H21ClO
Molecular Weight204.74 g/mol
Exact Mass204.13
IUPAC Name4-(chloromethyl)-4-pentan-2-yloxane
SMILESCCCC(C)C1(CCl)CCOCC1
InChIInChI=1S/C11H21ClO/c1-3-4-10(2)11(9-12)5-7-13-8-6-11/h10H,3-9H2,1-2H3
InChIKeyPBVYWOSGSVVMMK-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.74
LogP ≤ 53.46
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-butyl-1-(chloromethyl)-1-pentan-2-ylcyclohexane
CID 107893115
1-pentan-2-yl-1-propylcyclopropane
CID 123606932
3-(chloromethyl)-2-methyl-3-pentan-2-yloxolane
CID 107893311
ethane;4-ethyl-4-propan-2-yloxane
CID 177350688
1-methyl-1-pentan-2-ylcyclopropane
CID 57204658
1-(chloromethyl)-1-(4-methoxybutan-2-yl)cyclopentane
CID 116500273
4-(chloromethyl)-4-(2-methylpropyl)oxane
CID 66034418
3-pentan-2-yloxan-3-amine
CID 107892383
2-methyl-2-pentan-2-yl-7-oxaspiro[3.5]nonan-3-ol
CID 137412965
N-[(4-methyloxan-4-yl)methyl]heptan-4-amine
CID 115893009
4-butan-2-yloxan-4-amine
CID 79445166
[4-(3-methylbutan-2-yl)oxan-4-yl]methanamine
CID 130647540

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-4-pentan-2-yloxane?
The IUPAC name of 4-(chloromethyl)-4-pentan-2-yloxane (CID 107893119) is 4-(chloromethyl)-4-pentan-2-yloxane.
What is the SMILES notation for 4-(chloromethyl)-4-pentan-2-yloxane?
The canonical SMILES for 4-(chloromethyl)-4-pentan-2-yloxane is CCCC(C)C1(CCl)CCOCC1.
What is the InChIKey of 4-(chloromethyl)-4-pentan-2-yloxane?
The InChIKey is PBVYWOSGSVVMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO/c1-3-4-10(2)11(9-12)5-7-13-8-6-11/h10H,3-9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-4-pentan-2-yloxane?
4-(chloromethyl)-4-pentan-2-yloxane has a molecular weight of 204.74 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-4-pentan-2-yloxane is sourced from PubChem (CID 107893119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).