bis(ethoxycarbonyl) octanedioate

C14H22O8 — CID 175404466

IUPACbis(ethoxycarbonyl) octanedioate
SMILESCCOC(=O)OC(=O)CCCCCCC(=O)OC(=O)OCC
InChIInChI=1S/C14H22O8/c1-3-19-13(17)21-11(15)9-7-5-6-8-10-12(16)22-14(18)20-4-2/h3-10H2,1-2H3
InChIKeyHZQKJFKAJFJTTL-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.73
Rot. Bonds9

About bis(ethoxycarbonyl) octanedioate

bis(ethoxycarbonyl) octanedioate (PubChem CID 175404466) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is bis(ethoxycarbonyl) octanedioate.

Molecular Properties

Compound Namebis(ethoxycarbonyl) octanedioate
PubChem CID175404466
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Namebis(ethoxycarbonyl) octanedioate
SMILESCCOC(=O)OC(=O)CCCCCCC(=O)OC(=O)OCC
InChIInChI=1S/C14H22O8/c1-3-19-13(17)21-11(15)9-7-5-6-8-10-12(16)22-14(18)20-4-2/h3-10H2,1-2H3
InChIKeyHZQKJFKAJFJTTL-UHFFFAOYSA-N
XLogP2.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.73
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

ethoxycarbonyl 11-aminoundecanoate;hydrochloride
CID 174925199
ethoxycarbonyl octadec-9-enoate
CID 173332597
diethyl icosanedioate
CID 5058538
ethoxycarbonyl 5-phenylpentanoate
CID 174404488
diethyl hexanedioate
CID 160747628
sodium;diethyl decanedioate;hydride
CID 173076435
pentakis(ethyl octanoate);hexane
CID 173194775
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
ethyl tetradecanoate
CID 89052756
bis(2-methylpropoxycarbonyl) hexanedioate
CID 87754292
ditetradecanoyl hexanedioate
CID 175560209

Frequently Asked Questions

What is the IUPAC name of bis(ethoxycarbonyl) octanedioate?
The IUPAC name of bis(ethoxycarbonyl) octanedioate (CID 175404466) is bis(ethoxycarbonyl) octanedioate.
What is the SMILES notation for bis(ethoxycarbonyl) octanedioate?
The canonical SMILES for bis(ethoxycarbonyl) octanedioate is CCOC(=O)OC(=O)CCCCCCC(=O)OC(=O)OCC.
What is the InChIKey of bis(ethoxycarbonyl) octanedioate?
The InChIKey is HZQKJFKAJFJTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8/c1-3-19-13(17)21-11(15)9-7-5-6-8-10-12(16)22-14(18)20-4-2/h3-10H2,1-2H3.
What are the key properties of bis(ethoxycarbonyl) octanedioate?
bis(ethoxycarbonyl) octanedioate has a molecular weight of 318.32 g/mol, XLogP of 2.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethoxycarbonyl) octanedioate is sourced from PubChem (CID 175404466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).