6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid

C16H26O8 — CID 173212644

IUPAC6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid
SMILESO=COCCCCCCCOC(=O)C(CCCCOC=O)C(=O)O
InChIInChI=1S/C16H26O8/c17-12-22-9-5-2-1-3-6-11-24-16(21)14(15(19)20)8-4-7-10-23-13-18/h12-14H,1-11H2,(H,19,20)
InChIKeyZIODNPZMRHEIRX-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.70
Rot. Bonds17

About 6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid

6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid (PubChem CID 173212644) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is 6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid.

Molecular Properties

Compound Name6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid
PubChem CID173212644
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid
SMILESO=COCCCCCCCOC(=O)C(CCCCOC=O)C(=O)O
InChIInChI=1S/C16H26O8/c17-12-22-9-5-2-1-3-6-11-24-16(21)14(15(19)20)8-4-7-10-23-13-18/h12-14H,1-11H2,(H,19,20)
InChIKeyZIODNPZMRHEIRX-UHFFFAOYSA-N
XLogP1.70
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.70
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-6-formyloxyhexanoic acid
CID 164706267
4-formyloxy-5-(5-formyloxypentoxy)-5-oxopentanoic acid
CID 87995383
5-formyloxypentyl acetate
CID 87520008
didocosyl 2-icosylpropanedioate
CID 139968255
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
diicosyl 2-icosylpropanedioate
CID 139968248
6-formyloxyhexanoic acid
CID 15269375
8-formyloxyoctanoic acid
CID 123773402
(11-formyloxy-7-methyl-6-oxoundecyl) formate
CID 170087712
(11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate
CID 174247069
11-hydroxyheptadecyl formate
CID 135177819
6-[6-formyloxyhexyl(5-hydroxypentyl)amino]hexyl 2-hexyldecanoate
CID 171808087

Frequently Asked Questions

What is the IUPAC name of 6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid?
The IUPAC name of 6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid (CID 173212644) is 6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid.
What is the SMILES notation for 6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid?
The canonical SMILES for 6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid is O=COCCCCCCCOC(=O)C(CCCCOC=O)C(=O)O.
What is the InChIKey of 6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid?
The InChIKey is ZIODNPZMRHEIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8/c17-12-22-9-5-2-1-3-6-11-24-16(21)14(15(19)20)8-4-7-10-23-13-18/h12-14H,1-11H2,(H,19,20).
What are the key properties of 6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid?
6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid has a molecular weight of 346.38 g/mol, XLogP of 1.70, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyloxy-2-(7-formyloxyheptoxycarbonyl)hexanoic acid is sourced from PubChem (CID 173212644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).