[(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

C11H22O4 — CID 70948147

IUPAC[(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESCCCCOC[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C11H22O4/c1-4-5-6-13-8-10-9(7-12)14-11(2,3)15-10/h9-10,12H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyYYWFMDGHTOLZBA-UWVGGRQHSA-N
MW218.29 g/mol
LogP1.32
Rot. Bonds6

About [(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

[(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (PubChem CID 70948147) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is [(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
PubChem CID70948147
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name[(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESCCCCOC[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C11H22O4/c1-4-5-6-13-8-10-9(7-12)14-11(2,3)15-10/h9-10,12H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyYYWFMDGHTOLZBA-UWVGGRQHSA-N
XLogP1.32
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-(butoxymethyl)oxiran-2-yl]methanol
CID 89194716
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;thiohydroxylamine
CID 144515048
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
CID 22213643
(1S,2R,6R,9S)-4,4,11,11-tetramethyl-8-(undecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 6617429
[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
CID 89321651
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 98392314
8-(dodecoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 3637356
(2R)-2-butoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 154790998
(3aS,6R,6aS)-4-hexadecoxy-6-(hexadecoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 101350660
[5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 13091751
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(heptoxymethyl)oxane-3,4,5-triol
CID 175206845

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (CID 70948147) is [(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is CCCCOC[C@@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of [(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is YYWFMDGHTOLZBA-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H22O4/c1-4-5-6-13-8-10-9(7-12)14-11(2,3)15-10/h9-10,12H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of [(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
[(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 218.29 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 70948147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).