butyl 6-formyloxyhexanoate

C11H20O4 — CID 57230567

IUPACbutyl 6-formyloxyhexanoate
SMILESCCCCOC(=O)CCCCCOC=O
InChIInChI=1S/C11H20O4/c1-2-3-9-15-11(13)7-5-4-6-8-14-10-12/h10H,2-9H2,1H3
InChIKeyVZHACYGJCGAEKK-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.06
Rot. Bonds10

About butyl 6-formyloxyhexanoate

butyl 6-formyloxyhexanoate (PubChem CID 57230567) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is butyl 6-formyloxyhexanoate.

Molecular Properties

Compound Namebutyl 6-formyloxyhexanoate
PubChem CID57230567
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namebutyl 6-formyloxyhexanoate
SMILESCCCCOC(=O)CCCCCOC=O
InChIInChI=1S/C11H20O4/c1-2-3-9-15-11(13)7-5-4-6-8-14-10-12/h10H,2-9H2,1H3
InChIKeyVZHACYGJCGAEKK-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

9-formyloxynonyl octadec-9-enoate
CID 123242605
15-formyloxypentadecyl octadeca-9,12-dienoate
CID 123590775
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
dibutyl heptadecanedioate
CID 87117348
nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate
CID 146475396
dotriacontyl pentacosanoate
CID 168953252
henicosyl pentacosanoate
CID 170167377
pentacosyl hexadecanoate
CID 71330492
hentriacontyl hexadecanoate
CID 172856688

Frequently Asked Questions

What is the IUPAC name of butyl 6-formyloxyhexanoate?
The IUPAC name of butyl 6-formyloxyhexanoate (CID 57230567) is butyl 6-formyloxyhexanoate.
What is the SMILES notation for butyl 6-formyloxyhexanoate?
The canonical SMILES for butyl 6-formyloxyhexanoate is CCCCOC(=O)CCCCCOC=O.
What is the InChIKey of butyl 6-formyloxyhexanoate?
The InChIKey is VZHACYGJCGAEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-2-3-9-15-11(13)7-5-4-6-8-14-10-12/h10H,2-9H2,1H3.
What are the key properties of butyl 6-formyloxyhexanoate?
butyl 6-formyloxyhexanoate has a molecular weight of 216.28 g/mol, XLogP of 2.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-formyloxyhexanoate is sourced from PubChem (CID 57230567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).