(2,2-dimethyl-1,3-dioxolan-4-yl)-[2,2-dimethyl-5-[(E)-non-1-enyl]-1,3-dioxolan-4-yl]methanol

C20H36O5 — CID 5363632

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)-[2,2-dimethyl-5-[(E)-non-1-enyl]-1,3-dioxolan-4-yl]methanol
SMILESCCCCCCC/C=C/C1OC(C)(C)OC1C(O)C1COC(C)(C)O1
InChIInChI=1S/C20H36O5/c1-6-7-8-9-10-11-12-13-15-18(25-20(4,5)23-15)17(21)16-14-22-19(2,3)24-16/h12-13,15-18,21H,6-11,14H2,1-5H3/b13-12+
InChIKeyUEPALBMZDYWIHU-OUKQBFOZSA-N
MW356.50 g/mol
LogP3.94
Rot. Bonds9

About (2,2-dimethyl-1,3-dioxolan-4-yl)-[2,2-dimethyl-5-[(E)-non-1-enyl]-1,3-dioxolan-4-yl]methanol

(2,2-dimethyl-1,3-dioxolan-4-yl)-[2,2-dimethyl-5-[(E)-non-1-enyl]-1,3-dioxolan-4-yl]methanol (PubChem CID 5363632) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)-[2,2-dimethyl-5-[(E)-non-1-enyl]-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)-[2,2-dimethyl-5-[(E)-non-1-enyl]-1,3-dioxolan-4-yl]methanol
PubChem CID5363632
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)-[2,2-dimethyl-5-[(E)-non-1-enyl]-1,3-dioxolan-4-yl]methanol
SMILESCCCCCCC/C=C/C1OC(C)(C)OC1C(O)C1COC(C)(C)O1
InChIInChI=1S/C20H36O5/c1-6-7-8-9-10-11-12-13-15-18(25-20(4,5)23-15)17(21)16-14-22-19(2,3)24-16/h12-13,15-18,21H,6-11,14H2,1-5H3/b13-12+
InChIKeyUEPALBMZDYWIHU-OUKQBFOZSA-N
XLogP3.94
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol
CID 101197699
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol
CID 145965293
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol
CID 145974934
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-undec-2-enoxy]oxane-3,4,5-triol
CID 145976782
2-(Hydroxymethyl)-8-pent-2-enylidene-1,6-dioxaspiro[4.4]nonan-9-ol
CID 74095081
Aureonitol A
CID 146682852
Aureonitol B
CID 146682853
(2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol
CID 162865440
ethyl (Z)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 5469056
Mannitol, 2,3:5,6-DI-O-isopropylidene-1-C-methylene-1-deoxy-
CID 538746
(2S,5R)-2-[(E,1S)-1-(methoxymethoxy)but-2-enyl]-5-[(2R,5S)-5-[(E,1S)-1-(methoxymethoxy)but-2-enyl]oxolan-2-yl]oxolane
CID 10619170
3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 11101436

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)-[2,2-dimethyl-5-[(E)-non-1-enyl]-1,3-dioxolan-4-yl]methanol?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)-[2,2-dimethyl-5-[(E)-non-1-enyl]-1,3-dioxolan-4-yl]methanol (CID 5363632) is (2,2-dimethyl-1,3-dioxolan-4-yl)-[2,2-dimethyl-5-[(E)-non-1-enyl]-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)-[2,2-dimethyl-5-[(E)-non-1-enyl]-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)-[2,2-dimethyl-5-[(E)-non-1-enyl]-1,3-dioxolan-4-yl]methanol is CCCCCCC/C=C/C1OC(C)(C)OC1C(O)C1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)-[2,2-dimethyl-5-[(E)-non-1-enyl]-1,3-dioxolan-4-yl]methanol?
The InChIKey is UEPALBMZDYWIHU-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H36O5/c1-6-7-8-9-10-11-12-13-15-18(25-20(4,5)23-15)17(21)16-14-22-19(2,3)24-16/h12-13,15-18,21H,6-11,14H2,1-5H3/b13-12+.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)-[2,2-dimethyl-5-[(E)-non-1-enyl]-1,3-dioxolan-4-yl]methanol?
(2,2-dimethyl-1,3-dioxolan-4-yl)-[2,2-dimethyl-5-[(E)-non-1-enyl]-1,3-dioxolan-4-yl]methanol has a molecular weight of 356.50 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)-[2,2-dimethyl-5-[(E)-non-1-enyl]-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 5363632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).