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

C8H17ClO3 — CID 122653756

IUPAC(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol
SMILESCCOC(C)O[C@H](CCl)CCO
InChIInChI=1S/C8H17ClO3/c1-3-11-7(2)12-8(6-9)4-5-10/h7-8,10H,3-6H2,1-2H3/t7?,8-/m0/s1
InChIKeyFDJPEJQNESCHGT-MQWKRIRWSA-N
MW196.67 g/mol
LogP1.38
Rot. Bonds7

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

(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol (PubChem CID 122653756) has the molecular formula C8H17ClO3 and a molecular weight of 196.67 g/mol. Its IUPAC name is (3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol.

Molecular Properties

Compound Name(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol
PubChem CID122653756
Molecular FormulaC8H17ClO3
Molecular Weight196.67 g/mol
Exact Mass196.09
IUPAC Name(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol
SMILESCCOC(C)O[C@H](CCl)CCO
InChIInChI=1S/C8H17ClO3/c1-3-11-7(2)12-8(6-9)4-5-10/h7-8,10H,3-6H2,1-2H3/t7?,8-/m0/s1
InChIKeyFDJPEJQNESCHGT-MQWKRIRWSA-N
XLogP1.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.67
LogP ≤ 51.38
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-(1-ethoxyethoxy)butan-1-ol?
The IUPAC name of (3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol (CID 122653756) is (3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol.
What is the SMILES notation for (3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol?
The canonical SMILES for (3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol is CCOC(C)O[C@H](CCl)CCO.
What is the InChIKey of (3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol?
The InChIKey is FDJPEJQNESCHGT-MQWKRIRWSA-N. The full InChI is InChI=1S/C8H17ClO3/c1-3-11-7(2)12-8(6-9)4-5-10/h7-8,10H,3-6H2,1-2H3/t7?,8-/m0/s1.
What are the key properties of (3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol?
(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol has a molecular weight of 196.67 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol is sourced from PubChem (CID 122653756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).