4-(4-chloro-3-methylbutyl)oxane

C10H19ClO — CID 64664613

IUPAC4-(4-chloro-3-methylbutyl)oxane
SMILESCC(CCl)CCC1CCOCC1
InChIInChI=1S/C10H19ClO/c1-9(8-11)2-3-10-4-6-12-7-5-10/h9-10H,2-8H2,1H3
InChIKeyJWOFNYPZHHAKKP-UHFFFAOYSA-N
MW190.71 g/mol
LogP3.07
Rot. Bonds4

About 4-(4-chloro-3-methylbutyl)oxane

4-(4-chloro-3-methylbutyl)oxane (PubChem CID 64664613) has the molecular formula C10H19ClO and a molecular weight of 190.71 g/mol. Its IUPAC name is 4-(4-chloro-3-methylbutyl)oxane.

Molecular Properties

Compound Name4-(4-chloro-3-methylbutyl)oxane
PubChem CID64664613
Molecular FormulaC10H19ClO
Molecular Weight190.71 g/mol
Exact Mass190.11
IUPAC Name4-(4-chloro-3-methylbutyl)oxane
SMILESCC(CCl)CCC1CCOCC1
InChIInChI=1S/C10H19ClO/c1-9(8-11)2-3-10-4-6-12-7-5-10/h9-10H,2-8H2,1H3
InChIKeyJWOFNYPZHHAKKP-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.71
LogP ≤ 53.07
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

(2R)-4-(oxan-4-yl)butan-2-ol
CID 94422374
(2S)-4-(oxan-4-yl)butan-2-ol
CID 94422373
3-[2-methyl-4-(oxan-4-yl)butyl]oxane
CID 173376707
4-(3-chlorohexyl)oxane
CID 62384630
1-(oxan-4-yl)pentan-3-amine
CID 62386440
4-[2,2-bis(chloromethyl)-3-methylbutyl]oxane
CID 79447508
3-chloro-N,2-dimethyl-N-(oxan-4-ylmethyl)propane-1-sulfonamide
CID 79585801
4-[2,2-bis(chloromethyl)-4-methylpentyl]oxane
CID 79447305
1-chloro-N-methyl-N-(oxan-4-ylmethyl)propan-2-amine
CID 104555183
1-cyclopropyl-3-(oxan-4-yl)propan-1-ol
CID 63357856
2-methyl-N'-[2-(oxan-4-yl)ethyl]butane-1,4-diamine
CID 115203437
N-methyl-1-(oxan-4-yl)hexan-3-amine
CID 62386806

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylbutyl)oxane?
The IUPAC name of 4-(4-chloro-3-methylbutyl)oxane (CID 64664613) is 4-(4-chloro-3-methylbutyl)oxane.
What is the SMILES notation for 4-(4-chloro-3-methylbutyl)oxane?
The canonical SMILES for 4-(4-chloro-3-methylbutyl)oxane is CC(CCl)CCC1CCOCC1.
What is the InChIKey of 4-(4-chloro-3-methylbutyl)oxane?
The InChIKey is JWOFNYPZHHAKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO/c1-9(8-11)2-3-10-4-6-12-7-5-10/h9-10H,2-8H2,1H3.
What are the key properties of 4-(4-chloro-3-methylbutyl)oxane?
4-(4-chloro-3-methylbutyl)oxane has a molecular weight of 190.71 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylbutyl)oxane is sourced from PubChem (CID 64664613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).