3-O-(3-formyloxypropanoyloxymethyl) 1-O-methyl propanedioate;methane

C17H44O8 — CID 161313715

IUPAC3-O-(3-formyloxypropanoyloxymethyl) 1-O-methyl propanedioate;methane
SMILESC.C.C.C.C.C.C.C.COC(=O)CC(=O)OCOC(=O)CCOC=O
InChIInChI=1S/C9H12O8.8CH4/c1-14-8(12)4-9(13)17-6-16-7(11)2-3-15-5-10;;;;;;;;/h5H,2-4,6H2,1H3;8*1H4
InChIKeyVJFNVFWIZGZQHM-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.25
Rot. Bonds8

About 3-O-(3-formyloxypropanoyloxymethyl) 1-O-methyl propanedioate;methane

3-O-(3-formyloxypropanoyloxymethyl) 1-O-methyl propanedioate;methane (PubChem CID 161313715) has the molecular formula C17H44O8 and a molecular weight of 376.53 g/mol. Its IUPAC name is 3-O-(3-formyloxypropanoyloxymethyl) 1-O-methyl propanedioate;methane.

Molecular Properties

Compound Name3-O-(3-formyloxypropanoyloxymethyl) 1-O-methyl propanedioate;methane
PubChem CID161313715
Molecular FormulaC17H44O8
Molecular Weight376.53 g/mol
Exact Mass376.30
IUPAC Name3-O-(3-formyloxypropanoyloxymethyl) 1-O-methyl propanedioate;methane
SMILESC.C.C.C.C.C.C.C.COC(=O)CC(=O)OCOC(=O)CCOC=O
InChIInChI=1S/C9H12O8.8CH4/c1-14-8(12)4-9(13)17-6-16-7(11)2-3-15-5-10;;;;;;;;/h5H,2-4,6H2,1H3;8*1H4
InChIKeyVJFNVFWIZGZQHM-UHFFFAOYSA-N
XLogP4.25
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-formyloxybutanoate
CID 88643911
3-O-(2-aminoethyl) 1-O-methyl propanedioate
CID 57313021
[(E)-3-methylpent-3-enyl] formate
CID 6441355
CID 87726616
CID 87726616
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
formyloxymethyl 3-(2-ethoxy-2-oxoethoxy)propanoate
CID 118371136
trisodium;3-O-formyl 1-O-methyl propanedioate;hydride
CID 173454112
methyl 4-amino-5-formyloxypentanoate
CID 58299455
butyl 6-formyloxyhexanoate
CID 57230567
bis(acetyloxymethyl) propanedioate
CID 59124845
methane;methyl 3-hydroxypropanoate
CID 165023436
methyl 3-[2-(2-aminooxyacetyl)oxyethenylamino]oxypropanoate
CID 57194355

Frequently Asked Questions

What is the IUPAC name of 3-O-(3-formyloxypropanoyloxymethyl) 1-O-methyl propanedioate;methane?
The IUPAC name of 3-O-(3-formyloxypropanoyloxymethyl) 1-O-methyl propanedioate;methane (CID 161313715) is 3-O-(3-formyloxypropanoyloxymethyl) 1-O-methyl propanedioate;methane.
What is the SMILES notation for 3-O-(3-formyloxypropanoyloxymethyl) 1-O-methyl propanedioate;methane?
The canonical SMILES for 3-O-(3-formyloxypropanoyloxymethyl) 1-O-methyl propanedioate;methane is C.C.C.C.C.C.C.C.COC(=O)CC(=O)OCOC(=O)CCOC=O.
What is the InChIKey of 3-O-(3-formyloxypropanoyloxymethyl) 1-O-methyl propanedioate;methane?
The InChIKey is VJFNVFWIZGZQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O8.8CH4/c1-14-8(12)4-9(13)17-6-16-7(11)2-3-15-5-10;;;;;;;;/h5H,2-4,6H2,1H3;8*1H4.
What are the key properties of 3-O-(3-formyloxypropanoyloxymethyl) 1-O-methyl propanedioate;methane?
3-O-(3-formyloxypropanoyloxymethyl) 1-O-methyl propanedioate;methane has a molecular weight of 376.53 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(3-formyloxypropanoyloxymethyl) 1-O-methyl propanedioate;methane is sourced from PubChem (CID 161313715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).