(3R)-4-chlorobutane-1,3-diol

C4H9ClO2 — CID 7021080

IUPAC(3R)-4-chlorobutane-1,3-diol
SMILESOCC[C@@H](O)CCl
InChIInChI=1S/C4H9ClO2/c5-3-4(7)1-2-6/h4,6-7H,1-3H2/t4-/m1/s1
InChIKeyIQDXPPKWNPMHJI-SCSAIBSYSA-N
MW124.57 g/mol
LogP-0.03
Rot. Bonds3

About (3R)-4-chlorobutane-1,3-diol

(3R)-4-chlorobutane-1,3-diol (PubChem CID 7021080) has the molecular formula C4H9ClO2 and a molecular weight of 124.57 g/mol. Its IUPAC name is (3R)-4-chlorobutane-1,3-diol.

Molecular Properties

Compound Name(3R)-4-chlorobutane-1,3-diol
PubChem CID7021080
Molecular FormulaC4H9ClO2
Molecular Weight124.57 g/mol
Exact Mass124.03
IUPAC Name(3R)-4-chlorobutane-1,3-diol
SMILESOCC[C@@H](O)CCl
InChIInChI=1S/C4H9ClO2/c5-3-4(7)1-2-6/h4,6-7H,1-3H2/t4-/m1/s1
InChIKeyIQDXPPKWNPMHJI-SCSAIBSYSA-N
XLogP-0.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.57
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol
CID 163197474
2-[(3-chloro-2-hydroxypropyl)amino]butane-1,4-diol
CID 23396804
3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol
CID 142057138
hexane-1,1,4,6-tetrol
CID 56633159
CID 173344063
CID 173344063
1-chloro-3-(18F)fluoropropan-2-ol
CID 59622889
1-chlorononadecan-2-ol
CID 54013510
(2R)-1-chlorooctan-2-ol
CID 12575177
tetrakis(hexane-1,3-diol);titanium
CID 173060887
hexadecane-1,3,16-triol
CID 90439794
octadecane-1,3,18-triol
CID 90439804
hexane-1,3-diol;hydrochloride
CID 141150111

Frequently Asked Questions

What is the IUPAC name of (3R)-4-chlorobutane-1,3-diol?
The IUPAC name of (3R)-4-chlorobutane-1,3-diol (CID 7021080) is (3R)-4-chlorobutane-1,3-diol.
What is the SMILES notation for (3R)-4-chlorobutane-1,3-diol?
The canonical SMILES for (3R)-4-chlorobutane-1,3-diol is OCC[C@@H](O)CCl.
What is the InChIKey of (3R)-4-chlorobutane-1,3-diol?
The InChIKey is IQDXPPKWNPMHJI-SCSAIBSYSA-N. The full InChI is InChI=1S/C4H9ClO2/c5-3-4(7)1-2-6/h4,6-7H,1-3H2/t4-/m1/s1.
What are the key properties of (3R)-4-chlorobutane-1,3-diol?
(3R)-4-chlorobutane-1,3-diol has a molecular weight of 124.57 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-chlorobutane-1,3-diol is sourced from PubChem (CID 7021080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).