[2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate

C13H22O8 — CID 163276160

IUPAC[2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate
SMILESCOC(COC=O)COCCCCOCC1COC(=O)O1
InChIInChI=1S/C13H22O8/c1-16-11(7-19-10-14)6-17-4-2-3-5-18-8-12-9-20-13(15)21-12/h10-12H,2-9H2,1H3
InChIKeyNSZQARJYDBXBMW-UHFFFAOYSA-N
MW306.31 g/mol
LogP0.52
Rot. Bonds13

About [2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate

[2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate (PubChem CID 163276160) has the molecular formula C13H22O8 and a molecular weight of 306.31 g/mol. Its IUPAC name is [2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate.

Molecular Properties

Compound Name[2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate
PubChem CID163276160
Molecular FormulaC13H22O8
Molecular Weight306.31 g/mol
Exact Mass306.13
IUPAC Name[2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate
SMILESCOC(COC=O)COCCCCOCC1COC(=O)O1
InChIInChI=1S/C13H22O8/c1-16-11(7-19-10-14)6-17-4-2-3-5-18-8-12-9-20-13(15)21-12/h10-12H,2-9H2,1H3
InChIKeyNSZQARJYDBXBMW-UHFFFAOYSA-N
XLogP0.52
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[dichloro(methyl)silyl]propoxymethyl]-1,3-dioxolan-2-one
CID 102323538
(4S)-4-[3-[hydroxy(methyl)amino]propoxymethyl]-1,3-dioxolan-2-one
CID 163561102
CID 58831271
CID 58831271
4-(oxiran-2-ylmethoxymethyl)-1,3-dioxolan-2-one
CID 13170397
4-[3-[hydroxymethoxy-(hydroxymethyl)-methylsilyl]propoxymethyl]-1,3-dioxolan-2-one
CID 155795839
4-[[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]-3,3-bis[(2-oxo-1,3-dioxolan-4-yl)methoxymethyl]butoxy]methyl]-1,3-dioxolan-2-one
CID 154528659
4-[2-[5-[(2-oxo-1,3-dioxolan-4-yl)methoxy]hexoxy]propyl]-1,3-dioxolan-2-one
CID 167194592
[3-[2-[[2-hydroxy-3-methyl-3-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]methyl]-4-(2-oxo-1,3-dioxolan-4-yl)butoxy]-2-methoxy-3-methylbutyl] formate
CID 144635762
carbon dioxide;4-(2-propylheptoxymethyl)-1,3-dioxolan-2-one;2-(2-propylheptoxymethyl)oxirane
CID 158637776
bis[(2-oxo-1,3-dioxolan-4-yl)methyl] 5-(2-formyloxy-3-methoxypropyl)benzene-1,3-dicarboxylate
CID 145418968
4-[(2,2-difluoro-3-methylbutoxy)methyl]-1,3-dioxolan-2-one
CID 122450409
4-(butoxymethyl)-1,3-dioxolan-2-one;2-(butoxymethyl)oxirane;3-propyl-7-oxabicyclo[4.1.0]heptane
CID 158931989

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate?
The IUPAC name of [2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate (CID 163276160) is [2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate.
What is the SMILES notation for [2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate?
The canonical SMILES for [2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate is COC(COC=O)COCCCCOCC1COC(=O)O1.
What is the InChIKey of [2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate?
The InChIKey is NSZQARJYDBXBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O8/c1-16-11(7-19-10-14)6-17-4-2-3-5-18-8-12-9-20-13(15)21-12/h10-12H,2-9H2,1H3.
What are the key properties of [2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate?
[2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate has a molecular weight of 306.31 g/mol, XLogP of 0.52, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]butoxy]propyl] formate is sourced from PubChem (CID 163276160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).