4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid

C12H18O8 — CID 87995383

IUPAC4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid
SMILESO=COCCCCCOC(=O)C(CCC(=O)O)OC=O
InChIInChI=1S/C12H18O8/c13-8-18-6-2-1-3-7-19-12(17)10(20-9-14)4-5-11(15)16/h8-10H,1-7H2,(H,15,16)
InChIKeyBKIZAVCMUNHDBA-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.28
Rot. Bonds13

About 4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid

4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid (PubChem CID 87995383) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is 4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid
PubChem CID87995383
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid
SMILESO=COCCCCCOC(=O)C(CCC(=O)O)OC=O
InChIInChI=1S/C12H18O8/c13-8-18-6-2-1-3-7-19-12(17)10(20-9-14)4-5-11(15)16/h8-10H,1-7H2,(H,15,16)
InChIKeyBKIZAVCMUNHDBA-UHFFFAOYSA-N
XLogP0.28
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

8-formyloxyoctanoic acid
CID 123773402
6-formyloxyhexanoic acid
CID 15269375
dodecyl 2-formyloxypentanoate
CID 90948969
6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid
CID 173212644
5-formyloxypentyl acetate
CID 87520008
(2S)-2-amino-6-formyloxyhexanoic acid
CID 164706267
4-(2-formyloxyethylperoxy)hex-5-enoic acid
CID 164750025
12-ethenyl-17-formyloxyheptadec-8-enoic acid
CID 76749919
4-[5-(3-formyloxypropoxymethoxy)pentanoyloxy]butanoic acid
CID 59035262
(4-amino-4-oxobutyl) formate
CID 22928633
(3-methoxy-3-oxopropyl) 2-formyloxypentanoate
CID 54434266
(11-formyloxy-7-methyl-6-oxoundecyl) formate
CID 170087712

Frequently Asked Questions

What is the IUPAC name of 4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid?
The IUPAC name of 4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid (CID 87995383) is 4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid.
What is the SMILES notation for 4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid?
The canonical SMILES for 4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid is O=COCCCCCOC(=O)C(CCC(=O)O)OC=O.
What is the InChIKey of 4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid?
The InChIKey is BKIZAVCMUNHDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c13-8-18-6-2-1-3-7-19-12(17)10(20-9-14)4-5-11(15)16/h8-10H,1-7H2,(H,15,16).
What are the key properties of 4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid?
4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid has a molecular weight of 290.27 g/mol, XLogP of 0.28, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid is sourced from PubChem (CID 87995383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).