triethyl nonane-1,5,5-tricarboxylate

C18H32O6 — CID 15567677

IUPACtriethyl nonane-1,5,5-tricarboxylate
SMILESCCCCC(CCCCC(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H32O6/c1-5-9-13-18(16(20)23-7-3,17(21)24-8-4)14-11-10-12-15(19)22-6-2/h5-14H2,1-4H3
InChIKeyKYCGTUXQAVJDQS-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.41
Rot. Bonds13

About triethyl nonane-1,5,5-tricarboxylate

triethyl nonane-1,5,5-tricarboxylate (PubChem CID 15567677) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is triethyl nonane-1,5,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl nonane-1,5,5-tricarboxylate
PubChem CID15567677
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Nametriethyl nonane-1,5,5-tricarboxylate
SMILESCCCCC(CCCCC(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H32O6/c1-5-9-13-18(16(20)23-7-3,17(21)24-8-4)14-11-10-12-15(19)22-6-2/h5-14H2,1-4H3
InChIKeyKYCGTUXQAVJDQS-UHFFFAOYSA-N
XLogP3.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
triethyl pentadecane-1,2,2-tricarboxylate
CID 86108292
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl hexanoate;mercury
CID 174624991
ethyl hexanoate;tungsten
CID 175314088
ethyl tetradecanoate
CID 89052756
ethyl hexanoate;titanium
CID 87406037
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
ethyl hexanoate;gadolinium
CID 174444534
ethyl hexanoate;gallane
CID 174708288
pentakis(ethyl octanoate);hexane
CID 173194775

Frequently Asked Questions

What is the IUPAC name of triethyl nonane-1,5,5-tricarboxylate?
The IUPAC name of triethyl nonane-1,5,5-tricarboxylate (CID 15567677) is triethyl nonane-1,5,5-tricarboxylate.
What is the SMILES notation for triethyl nonane-1,5,5-tricarboxylate?
The canonical SMILES for triethyl nonane-1,5,5-tricarboxylate is CCCCC(CCCCC(=O)OCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl nonane-1,5,5-tricarboxylate?
The InChIKey is KYCGTUXQAVJDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6/c1-5-9-13-18(16(20)23-7-3,17(21)24-8-4)14-11-10-12-15(19)22-6-2/h5-14H2,1-4H3.
What are the key properties of triethyl nonane-1,5,5-tricarboxylate?
triethyl nonane-1,5,5-tricarboxylate has a molecular weight of 344.45 g/mol, XLogP of 3.41, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl nonane-1,5,5-tricarboxylate is sourced from PubChem (CID 15567677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).