(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol

C6H13ClO3 — CID 122653779

IUPAC(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol
SMILESCOCO[C@H](CCl)CCO
InChIInChI=1S/C6H13ClO3/c1-9-5-10-6(4-7)2-3-8/h6,8H,2-5H2,1H3/t6-/m0/s1
InChIKeyUWFLLCMFZXNSSK-LURJTMIESA-N
MW168.62 g/mol
LogP0.60
Rot. Bonds6

About (3S)-4-chloro-3-(methoxymethoxy)butan-1-ol

(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol (PubChem CID 122653779) has the molecular formula C6H13ClO3 and a molecular weight of 168.62 g/mol. Its IUPAC name is (3S)-4-chloro-3-(methoxymethoxy)butan-1-ol.

Molecular Properties

Compound Name(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol
PubChem CID122653779
Molecular FormulaC6H13ClO3
Molecular Weight168.62 g/mol
Exact Mass168.06
IUPAC Name(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol
SMILESCOCO[C@H](CCl)CCO
InChIInChI=1S/C6H13ClO3/c1-9-5-10-6(4-7)2-3-8/h6,8H,2-5H2,1H3/t6-/m0/s1
InChIKeyUWFLLCMFZXNSSK-LURJTMIESA-N
XLogP0.60
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-chloro-3-(methoxymethoxy)butan-1-ol?
The IUPAC name of (3S)-4-chloro-3-(methoxymethoxy)butan-1-ol (CID 122653779) is (3S)-4-chloro-3-(methoxymethoxy)butan-1-ol.
What is the SMILES notation for (3S)-4-chloro-3-(methoxymethoxy)butan-1-ol?
The canonical SMILES for (3S)-4-chloro-3-(methoxymethoxy)butan-1-ol is COCO[C@H](CCl)CCO.
What is the InChIKey of (3S)-4-chloro-3-(methoxymethoxy)butan-1-ol?
The InChIKey is UWFLLCMFZXNSSK-LURJTMIESA-N. The full InChI is InChI=1S/C6H13ClO3/c1-9-5-10-6(4-7)2-3-8/h6,8H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of (3S)-4-chloro-3-(methoxymethoxy)butan-1-ol?
(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol has a molecular weight of 168.62 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-chloro-3-(methoxymethoxy)butan-1-ol is sourced from PubChem (CID 122653779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).