bis(propanoyloxymethyl) heptanedioate

C15H24O8 — CID 90973893

IUPACbis(propanoyloxymethyl) heptanedioate
SMILESCCC(=O)OCOC(=O)CCCCCC(=O)OCOC(=O)CC
InChIInChI=1S/C15H24O8/c1-3-12(16)20-10-22-14(18)8-6-5-7-9-15(19)23-11-21-13(17)4-2/h3-11H2,1-2H3
InChIKeyKSRZOLVQQLQBFP-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.84
Rot. Bonds12

About bis(propanoyloxymethyl) heptanedioate

bis(propanoyloxymethyl) heptanedioate (PubChem CID 90973893) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is bis(propanoyloxymethyl) heptanedioate.

Molecular Properties

Compound Namebis(propanoyloxymethyl) heptanedioate
PubChem CID90973893
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Namebis(propanoyloxymethyl) heptanedioate
SMILESCCC(=O)OCOC(=O)CCCCCC(=O)OCOC(=O)CC
InChIInChI=1S/C15H24O8/c1-3-12(16)20-10-22-14(18)8-6-5-7-9-15(19)23-11-21-13(17)4-2/h3-11H2,1-2H3
InChIKeyKSRZOLVQQLQBFP-UHFFFAOYSA-N
XLogP1.84
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-oxo-8-(propanoyloxymethoxy)octanoic acid
CID 151773737
methane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate
CID 158517269
diethyl icosanedioate
CID 5058538
12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid
CID 118033576
ethyl butanoate;ethyl decanoate;ethyl dodecanoate;ethyl heptanoate;ethyl hexadecanoate;ethyl hexanoate;ethyl nonanoate;ethyl octanoate;ethyl pentadecanoate;ethyl propanoate;ethyl tetradecanoate;ethyl tridecanoate;ethyl undecanoate
CID 162105702
9-(8-carboxyoctanoyloxymethoxy)-9-oxononanoic acid
CID 87582050
bis(methoxycarbonyloxymethyl) nonanedioate
CID 90912615
bis(2-oxopropanoyloxymethyl) undecanedioate
CID 141068875
diethyl hexanedioate
CID 160747628
sodium;diethyl decanedioate;hydride
CID 173076435
bis(2,2-dimethylpropanoyloxymethyl) undecanedioate
CID 91593861
14-propanoyloxytetradecyl propanoate
CID 100931915

Frequently Asked Questions

What is the IUPAC name of bis(propanoyloxymethyl) heptanedioate?
The IUPAC name of bis(propanoyloxymethyl) heptanedioate (CID 90973893) is bis(propanoyloxymethyl) heptanedioate.
What is the SMILES notation for bis(propanoyloxymethyl) heptanedioate?
The canonical SMILES for bis(propanoyloxymethyl) heptanedioate is CCC(=O)OCOC(=O)CCCCCC(=O)OCOC(=O)CC.
What is the InChIKey of bis(propanoyloxymethyl) heptanedioate?
The InChIKey is KSRZOLVQQLQBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O8/c1-3-12(16)20-10-22-14(18)8-6-5-7-9-15(19)23-11-21-13(17)4-2/h3-11H2,1-2H3.
What are the key properties of bis(propanoyloxymethyl) heptanedioate?
bis(propanoyloxymethyl) heptanedioate has a molecular weight of 332.35 g/mol, XLogP of 1.84, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propanoyloxymethyl) heptanedioate is sourced from PubChem (CID 90973893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).