7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate

C28H42O8 — CID 53343847

IUPAC7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCCCCCOc1ccc(OCCCCCCCOC(=O)CC(C)=O)cc1
InChIInChI=1S/C28H42O8/c1-23(29)21-27(31)35-19-11-7-3-5-9-17-33-25-13-15-26(16-14-25)34-18-10-6-4-8-12-20-36-28(32)22-24(2)30/h13-16H,3-12,17-22H2,1-2H3
InChIKeyUOACOUDVLKOREY-UHFFFAOYSA-N
MW506.64 g/mol
LogP5.39
Rot. Bonds22

About 7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate

7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate (PubChem CID 53343847) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is 7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate.

Molecular Properties

Compound Name7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate
PubChem CID53343847
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Name7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCCCCCOc1ccc(OCCCCCCCOC(=O)CC(C)=O)cc1
InChIInChI=1S/C28H42O8/c1-23(29)21-27(31)35-19-11-7-3-5-9-17-33-25-13-15-26(16-14-25)34-18-10-6-4-8-12-20-36-28(32)22-24(2)30/h13-16H,3-12,17-22H2,1-2H3
InChIKeyUOACOUDVLKOREY-UHFFFAOYSA-N
XLogP5.39
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
CID 157257666
CID 157257666
3-chloropropyl 3-oxobutanoate
CID 10511540
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione
CID 20503140
methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433

Frequently Asked Questions

What is the IUPAC name of 7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate?
The IUPAC name of 7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate (CID 53343847) is 7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate.
What is the SMILES notation for 7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate?
The canonical SMILES for 7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate is CC(=O)CC(=O)OCCCCCCCOc1ccc(OCCCCCCCOC(=O)CC(C)=O)cc1.
What is the InChIKey of 7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate?
The InChIKey is UOACOUDVLKOREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O8/c1-23(29)21-27(31)35-19-11-7-3-5-9-17-33-25-13-15-26(16-14-25)34-18-10-6-4-8-12-20-36-28(32)22-24(2)30/h13-16H,3-12,17-22H2,1-2H3.
What are the key properties of 7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate?
7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate has a molecular weight of 506.64 g/mol, XLogP of 5.39, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate is sourced from PubChem (CID 53343847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).