1-chloro-4,4-dimethoxybutan-2-ol

C6H13ClO3 — CID 11412608

IUPAC1-chloro-4,4-dimethoxybutan-2-ol
SMILESCOC(CC(O)CCl)OC
InChIInChI=1S/C6H13ClO3/c1-9-6(10-2)3-5(8)4-7/h5-6,8H,3-4H2,1-2H3
InChIKeyQCDQJAIKMZPQBU-UHFFFAOYSA-N
MW168.62 g/mol
LogP0.60
Rot. Bonds5

About 1-chloro-4,4-dimethoxybutan-2-ol

1-chloro-4,4-dimethoxybutan-2-ol (PubChem CID 11412608) has the molecular formula C6H13ClO3 and a molecular weight of 168.62 g/mol. Its IUPAC name is 1-chloro-4,4-dimethoxybutan-2-ol.

Molecular Properties

Compound Name1-chloro-4,4-dimethoxybutan-2-ol
PubChem CID11412608
Molecular FormulaC6H13ClO3
Molecular Weight168.62 g/mol
Exact Mass168.06
IUPAC Name1-chloro-4,4-dimethoxybutan-2-ol
SMILESCOC(CC(O)CCl)OC
InChIInChI=1S/C6H13ClO3/c1-9-6(10-2)3-5(8)4-7/h5-6,8H,3-4H2,1-2H3
InChIKeyQCDQJAIKMZPQBU-UHFFFAOYSA-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

1-Chloro-4-methoxybutan-2-ol
CID 15046735
4-Chloro-3-methoxybutan-1-ol
CID 20570681
(2R,3S)-1-chloro-4,4-dimethoxy-3-methylbutan-2-ol
CID 57332573
1,4-Dichloro-1-ethoxybutane-1,3-diol
CID 87238953
(2R)-1-chloro-4,4-dimethoxybutan-2-ol
CID 89755102
(3S)-4-chloro-3-(1-ethoxyethoxy)butan-1-ol
CID 122653756
(3S)-4-chloro-3-(methoxymethoxy)butan-1-ol
CID 122653779
2-Chloro-1-ethoxybutane-1,3-diol
CID 129924422
(3S)-4-chloro-3-(1-methoxypentoxy)butan-1-ol
CID 138654470
4-Chloro-3-(1-ethoxyethoxy)butan-1-ol
CID 138654479
(3S)-4-chlorobutane-1,1,3-triol
CID 141483859
2-Chloro-1-methoxybutan-1-ol
CID 141832138

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4,4-dimethoxybutan-2-ol?
The IUPAC name of 1-chloro-4,4-dimethoxybutan-2-ol (CID 11412608) is 1-chloro-4,4-dimethoxybutan-2-ol.
What is the SMILES notation for 1-chloro-4,4-dimethoxybutan-2-ol?
The canonical SMILES for 1-chloro-4,4-dimethoxybutan-2-ol is COC(CC(O)CCl)OC.
What is the InChIKey of 1-chloro-4,4-dimethoxybutan-2-ol?
The InChIKey is QCDQJAIKMZPQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO3/c1-9-6(10-2)3-5(8)4-7/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 1-chloro-4,4-dimethoxybutan-2-ol?
1-chloro-4,4-dimethoxybutan-2-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 1-chloro-4,4-dimethoxybutan-2-ol is sourced from PubChem (CID 11412608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).