(1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol

C6H13ClO3 — CID 97050424

IUPAC(1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol
SMILESCO[C@@H](CCl)C[C@@H](O)OC
InChIInChI=1S/C6H13ClO3/c1-9-5(4-7)3-6(8)10-2/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyCNGUFKQUDIAWQU-RITPCOANSA-N
MW168.62 g/mol
LogP0.60
Rot. Bonds5

About (1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol

(1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol (PubChem CID 97050424) has the molecular formula C6H13ClO3 and a molecular weight of 168.62 g/mol. Its IUPAC name is (1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol.

Molecular Properties

Compound Name(1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol
PubChem CID97050424
Molecular FormulaC6H13ClO3
Molecular Weight168.62 g/mol
Exact Mass168.06
IUPAC Name(1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol
SMILESCO[C@@H](CCl)C[C@@H](O)OC
InChIInChI=1S/C6H13ClO3/c1-9-5(4-7)3-6(8)10-2/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyCNGUFKQUDIAWQU-RITPCOANSA-N
XLogP0.60
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

3-chloro-2-methoxypropan-1-ol;ethane
CID 153379962
1-chloro-2-methoxybutane
CID 20783140
ethyl (3R,5S)-6-chloro-3,5-dimethoxyhexanoate
CID 141443052
1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol
CID 23556407
3-amino-1-methoxybutane-1,4-diol
CID 143333753
1-methoxypropan-1-ol;hydrate
CID 141025991
1-methoxypropan-1-ol;silane
CID 174772111
1-chloro-3-(1-chloro-3-methoxypropan-2-yl)oxypropan-2-ol
CID 71441962
1,3-bis(2-hydroxy-2-methoxyethyl)urea
CID 57276447
1-chloro-3-(3-chloro-2-methoxypropoxy)butane
CID 90015519
1-(3-hydroxy-1-methoxypropoxy)-3-methoxypropane-1,3-diol
CID 175535859
N-(3-chloro-2-methoxypropyl)-N-methylformamide
CID 155403248

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol?
The IUPAC name of (1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol (CID 97050424) is (1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol.
What is the SMILES notation for (1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol?
The canonical SMILES for (1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol is CO[C@@H](CCl)C[C@@H](O)OC.
What is the InChIKey of (1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol?
The InChIKey is CNGUFKQUDIAWQU-RITPCOANSA-N. The full InChI is InChI=1S/C6H13ClO3/c1-9-5(4-7)3-6(8)10-2/h5-6,8H,3-4H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of (1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol?
(1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol has a molecular weight of 168.62 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol is sourced from PubChem (CID 97050424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).