(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;2-(prop-2-enoxymethyl)oxirane

C22H42O5 — CID 18364038

IUPAC(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;2-(prop-2-enoxymethyl)oxirane
SMILESC=CCOCC1CO1.CCCCCCCCCCCC1(C)OCC(CO)O1
InChIInChI=1S/C16H32O3.C6H10O2/c1-3-4-5-6-7-8-9-10-11-12-16(2)18-14-15(13-17)19-16;1-2-3-7-4-6-5-8-6/h15,17H,3-14H2,1-2H3;2,6H,1,3-5H2
InChIKeyFMNBGDBHOGADDT-UHFFFAOYSA-N
MW386.57 g/mol
LogP4.62
Rot. Bonds15

About (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;2-(prop-2-enoxymethyl)oxirane

(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;2-(prop-2-enoxymethyl)oxirane (PubChem CID 18364038) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;2-(prop-2-enoxymethyl)oxirane.

Molecular Properties

Compound Name(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;2-(prop-2-enoxymethyl)oxirane
PubChem CID18364038
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Name(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;2-(prop-2-enoxymethyl)oxirane
SMILESC=CCOCC1CO1.CCCCCCCCCCCC1(C)OCC(CO)O1
InChIInChI=1S/C16H32O3.C6H10O2/c1-3-4-5-6-7-8-9-10-11-12-16(2)18-14-15(13-17)19-16;1-2-3-7-4-6-5-8-6/h15,17H,3-14H2,1-2H3;2,6H,1,3-5H2
InChIKeyFMNBGDBHOGADDT-UHFFFAOYSA-N
XLogP4.62
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 54.62
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;2-(prop-2-enoxymethyl)oxirane?
The IUPAC name of (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;2-(prop-2-enoxymethyl)oxirane (CID 18364038) is (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;2-(prop-2-enoxymethyl)oxirane.
What is the SMILES notation for (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;2-(prop-2-enoxymethyl)oxirane?
The canonical SMILES for (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;2-(prop-2-enoxymethyl)oxirane is C=CCOCC1CO1.CCCCCCCCCCCC1(C)OCC(CO)O1.
What is the InChIKey of (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;2-(prop-2-enoxymethyl)oxirane?
The InChIKey is FMNBGDBHOGADDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3.C6H10O2/c1-3-4-5-6-7-8-9-10-11-12-16(2)18-14-15(13-17)19-16;1-2-3-7-4-6-5-8-6/h15,17H,3-14H2,1-2H3;2,6H,1,3-5H2.
What are the key properties of (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;2-(prop-2-enoxymethyl)oxirane?
(2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;2-(prop-2-enoxymethyl)oxirane has a molecular weight of 386.57 g/mol, XLogP of 4.62, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-undecyl-1,3-dioxolan-4-yl)methanol;2-(prop-2-enoxymethyl)oxirane is sourced from PubChem (CID 18364038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).