2-chloro-3,3,4,4-tetramethoxy-2-methylcyclobutan-1-ol

C9H17ClO5 — CID 12600057

IUPAC2-chloro-3,3,4,4-tetramethoxy-2-methylcyclobutan-1-ol
SMILESCOC1(OC)C(O)C(C)(Cl)C1(OC)OC
InChIInChI=1S/C9H17ClO5/c1-7(10)6(11)8(12-2,13-3)9(7,14-4)15-5/h6,11H,1-5H3
InChIKeyLRFOKKVOUQHCLO-UHFFFAOYSA-N
MW240.68 g/mol
LogP0.34
Rot. Bonds4

About 2-chloro-3,3,4,4-tetramethoxy-2-methylcyclobutan-1-ol

2-chloro-3,3,4,4-tetramethoxy-2-methylcyclobutan-1-ol (PubChem CID 12600057) has the molecular formula C9H17ClO5 and a molecular weight of 240.68 g/mol. Its IUPAC name is 2-chloro-3,3,4,4-tetramethoxy-2-methylcyclobutan-1-ol.

Molecular Properties

Compound Name2-chloro-3,3,4,4-tetramethoxy-2-methylcyclobutan-1-ol
PubChem CID12600057
Molecular FormulaC9H17ClO5
Molecular Weight240.68 g/mol
Exact Mass240.08
IUPAC Name2-chloro-3,3,4,4-tetramethoxy-2-methylcyclobutan-1-ol
SMILESCOC1(OC)C(O)C(C)(Cl)C1(OC)OC
InChIInChI=1S/C9H17ClO5/c1-7(10)6(11)8(12-2,13-3)9(7,14-4)15-5/h6,11H,1-5H3
InChIKeyLRFOKKVOUQHCLO-UHFFFAOYSA-N
XLogP0.34
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.68
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1S,4S,5R,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98550713
(1S,4S,5S,6R)-1,2,3,4,5,6-hexachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98172672
(1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 98044432
(1R,4R,5S,6R)-5,6-dibromo-1,2,3,4-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-2-ene
CID 98519523
(1R,2R,5S,6R,7S,8S)-1,8,9,10-tetrachloro-6-hydroxy-11,11-dimethoxy-2-methyl-5-propan-2-yltricyclo[6.2.1.02,7]undec-9-en-3-one
CID 10928177
1-tert-butyl-2-(1,1-difluoroethyl)-1,2,3,3,5,5-hexafluoro-4,4-dimethoxycyclopentane
CID 162482348
methyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 101187294
[(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea
CID 129430642
1-chloro-1,2,2,3-tetramethylcyclopropane
CID 14202704
1,1,2-trichloro-2,3-dimethylcyclopropane
CID 70491596
1-methoxy-3,3-dimethylbicyclo[2.2.2]octan-2-ol
CID 130128607
[(1R,4R)-1,4,5,6-tetrachloro-7,7-dimethoxy-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 22095251

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,3,4,4-tetramethoxy-2-methylcyclobutan-1-ol?
The IUPAC name of 2-chloro-3,3,4,4-tetramethoxy-2-methylcyclobutan-1-ol (CID 12600057) is 2-chloro-3,3,4,4-tetramethoxy-2-methylcyclobutan-1-ol.
What is the SMILES notation for 2-chloro-3,3,4,4-tetramethoxy-2-methylcyclobutan-1-ol?
The canonical SMILES for 2-chloro-3,3,4,4-tetramethoxy-2-methylcyclobutan-1-ol is COC1(OC)C(O)C(C)(Cl)C1(OC)OC.
What is the InChIKey of 2-chloro-3,3,4,4-tetramethoxy-2-methylcyclobutan-1-ol?
The InChIKey is LRFOKKVOUQHCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO5/c1-7(10)6(11)8(12-2,13-3)9(7,14-4)15-5/h6,11H,1-5H3.
What are the key properties of 2-chloro-3,3,4,4-tetramethoxy-2-methylcyclobutan-1-ol?
2-chloro-3,3,4,4-tetramethoxy-2-methylcyclobutan-1-ol has a molecular weight of 240.68 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,3,4,4-tetramethoxy-2-methylcyclobutan-1-ol is sourced from PubChem (CID 12600057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).