tetraethyl pentadecane-4,4,10,10-tetracarboxylate

C27H48O8 — CID 134314067

IUPACtetraethyl pentadecane-4,4,10,10-tetracarboxylate
SMILESCCCCC(CCCCCC(CCCC)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C27H48O8/c1-7-13-18-26(22(28)32-9-3,23(29)33-10-4)20-16-15-17-21-27(19-14-8-2,24(30)34-11-5)25(31)35-12-6/h7-21H2,1-6H3
InChIKeyFHNWZUMRQXRQHC-UHFFFAOYSA-N
MW500.67 g/mol
LogP5.54
Rot. Bonds20

About tetraethyl pentadecane-4,4,10,10-tetracarboxylate

tetraethyl pentadecane-4,4,10,10-tetracarboxylate (PubChem CID 134314067) has the molecular formula C27H48O8 and a molecular weight of 500.67 g/mol. Its IUPAC name is tetraethyl pentadecane-4,4,10,10-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl pentadecane-4,4,10,10-tetracarboxylate
PubChem CID134314067
Molecular FormulaC27H48O8
Molecular Weight500.67 g/mol
Exact Mass500.33
IUPAC Nametetraethyl pentadecane-4,4,10,10-tetracarboxylate
SMILESCCCCC(CCCCCC(CCCC)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C27H48O8/c1-7-13-18-26(22(28)32-9-3,23(29)33-10-4)20-16-15-17-21-27(19-14-8-2,24(30)34-11-5)25(31)35-12-6/h7-21H2,1-6H3
InChIKeyFHNWZUMRQXRQHC-UHFFFAOYSA-N
XLogP5.54
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 dodecane-1,1,8,8-tetracarboxylate
CID 141426863
triethyl nonane-1,5,5-tricarboxylate
CID 15567677
triethyl pentadecane-1,2,2-tricarboxylate
CID 86108292
diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
CID 59110056
diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
CID 103972820
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
diethyl 2-butyl-2-prop-2-ynylpropanedioate
CID 12020975
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate
CID 5356862
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate
CID 140913623
4-acetyl-4-ethoxycarbonyloctanoic acid
CID 12823714

Frequently Asked Questions

What is the IUPAC name of tetraethyl pentadecane-4,4,10,10-tetracarboxylate?
The IUPAC name of tetraethyl pentadecane-4,4,10,10-tetracarboxylate (CID 134314067) is tetraethyl pentadecane-4,4,10,10-tetracarboxylate.
What is the SMILES notation for tetraethyl pentadecane-4,4,10,10-tetracarboxylate?
The canonical SMILES for tetraethyl pentadecane-4,4,10,10-tetracarboxylate is CCCCC(CCCCCC(CCCC)(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl pentadecane-4,4,10,10-tetracarboxylate?
The InChIKey is FHNWZUMRQXRQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O8/c1-7-13-18-26(22(28)32-9-3,23(29)33-10-4)20-16-15-17-21-27(19-14-8-2,24(30)34-11-5)25(31)35-12-6/h7-21H2,1-6H3.
What are the key properties of tetraethyl pentadecane-4,4,10,10-tetracarboxylate?
tetraethyl pentadecane-4,4,10,10-tetracarboxylate has a molecular weight of 500.67 g/mol, XLogP of 5.54, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl pentadecane-4,4,10,10-tetracarboxylate is sourced from PubChem (CID 134314067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).