2-[3-(chloromethyl)-4-methylpentyl]oxolane

C11H21ClO — CID 66033878

IUPAC2-[3-(chloromethyl)-4-methylpentyl]oxolane
SMILESCC(C)C(CCl)CCC1CCCO1
InChIInChI=1S/C11H21ClO/c1-9(2)10(8-12)5-6-11-4-3-7-13-11/h9-11H,3-8H2,1-2H3
InChIKeyHYTGVRMGGQEECE-UHFFFAOYSA-N
MW204.74 g/mol
LogP3.46
Rot. Bonds5

About 2-[3-(chloromethyl)-4-methylpentyl]oxolane

2-[3-(chloromethyl)-4-methylpentyl]oxolane (PubChem CID 66033878) has the molecular formula C11H21ClO and a molecular weight of 204.74 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-4-methylpentyl]oxolane.

Molecular Properties

Compound Name2-[3-(chloromethyl)-4-methylpentyl]oxolane
PubChem CID66033878
Molecular FormulaC11H21ClO
Molecular Weight204.74 g/mol
Exact Mass204.13
IUPAC Name2-[3-(chloromethyl)-4-methylpentyl]oxolane
SMILESCC(C)C(CCl)CCC1CCCO1
InChIInChI=1S/C11H21ClO/c1-9(2)10(8-12)5-6-11-4-3-7-13-11/h9-11H,3-8H2,1-2H3
InChIKeyHYTGVRMGGQEECE-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
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

2-(5-chloro-4-methylpentyl)oxolane
CID 65165310
(2R)-4-[(2R)-oxolan-2-yl]butan-2-amine
CID 7380763
(2S)-2-(3-chloro-2-methylpropyl)oxolane
CID 165447123
N,4-dimethyl-1-(oxolan-2-yl)pentan-3-amine
CID 62549646
4-methyl-3-[2-(oxolan-2-yl)ethyl]pentan-2-amine
CID 65161981
2-[4-(chloromethyl)hexyl]oxolane
CID 66034557
1,5-bis(oxolan-2-yl)pentan-3-amine
CID 104993652
(2R)-4-[(2R)-oxan-2-yl]butan-2-ol
CID 11171126
5-(aminomethyl)-6-methyl-1-(oxolan-2-yl)heptan-4-ol
CID 107443069
1-chloro-N-[2-(oxolan-2-yl)ethyl]butan-2-amine
CID 65165393
1-(oxolan-2-yl)pentan-3-amine
CID 62549637
2-(6-bromo-7-methyloctyl)oxolane
CID 65165254

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-4-methylpentyl]oxolane?
The IUPAC name of 2-[3-(chloromethyl)-4-methylpentyl]oxolane (CID 66033878) is 2-[3-(chloromethyl)-4-methylpentyl]oxolane.
What is the SMILES notation for 2-[3-(chloromethyl)-4-methylpentyl]oxolane?
The canonical SMILES for 2-[3-(chloromethyl)-4-methylpentyl]oxolane is CC(C)C(CCl)CCC1CCCO1.
What is the InChIKey of 2-[3-(chloromethyl)-4-methylpentyl]oxolane?
The InChIKey is HYTGVRMGGQEECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO/c1-9(2)10(8-12)5-6-11-4-3-7-13-11/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-[3-(chloromethyl)-4-methylpentyl]oxolane?
2-[3-(chloromethyl)-4-methylpentyl]oxolane has a molecular weight of 204.74 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-4-methylpentyl]oxolane is sourced from PubChem (CID 66033878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).