diheptanoyl propanedioate

C17H28O6 — CID 57094190

IUPACdiheptanoyl propanedioate
SMILESCCCCCCC(=O)OC(=O)CC(=O)OC(=O)CCCCCC
InChIInChI=1S/C17H28O6/c1-3-5-7-9-11-14(18)22-16(20)13-17(21)23-15(19)12-10-8-6-4-2/h3-13H2,1-2H3
InChIKeyPIOFOEMMWDNVFR-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.46
Rot. Bonds12

About diheptanoyl propanedioate

diheptanoyl propanedioate (PubChem CID 57094190) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is diheptanoyl propanedioate.

Molecular Properties

Compound Namediheptanoyl propanedioate
PubChem CID57094190
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Namediheptanoyl propanedioate
SMILESCCCCCCC(=O)OC(=O)CC(=O)OC(=O)CCCCCC
InChIInChI=1S/C17H28O6/c1-3-5-7-9-11-14(18)22-16(20)13-17(21)23-15(19)12-10-8-6-4-2/h3-13H2,1-2H3
InChIKeyPIOFOEMMWDNVFR-UHFFFAOYSA-N
XLogP3.46
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621
3-oxobutanoyl dodecanoate
CID 154312748
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
dodecanoyl dodecanoate;ethanol
CID 157135932
sodium;hydride;octanoyl octadecanoate
CID 173299765
dimagnesium;hydride;octanoyl nonanoate
CID 173350216

Frequently Asked Questions

What is the IUPAC name of diheptanoyl propanedioate?
The IUPAC name of diheptanoyl propanedioate (CID 57094190) is diheptanoyl propanedioate.
What is the SMILES notation for diheptanoyl propanedioate?
The canonical SMILES for diheptanoyl propanedioate is CCCCCCC(=O)OC(=O)CC(=O)OC(=O)CCCCCC.
What is the InChIKey of diheptanoyl propanedioate?
The InChIKey is PIOFOEMMWDNVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-3-5-7-9-11-14(18)22-16(20)13-17(21)23-15(19)12-10-8-6-4-2/h3-13H2,1-2H3.
What are the key properties of diheptanoyl propanedioate?
diheptanoyl propanedioate has a molecular weight of 328.41 g/mol, XLogP of 3.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diheptanoyl propanedioate is sourced from PubChem (CID 57094190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).