pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate

C32H56O15 — CID 166057614

IUPACpentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
SMILESCCC(CC(CC(CC(CC(C)C(=O)OCCOC)C(=O)OCCOC)C(=O)OCCOC)C(=O)OCCOC)C(=O)OCCOC
InChIInChI=1S/C32H56O15/c1-8-24(29(34)44-15-10-39-4)20-26(31(36)46-17-12-41-6)22-27(32(37)47-18-13-42-7)21-25(30(35)45-16-11-40-5)19-23(2)28(33)43-14-9-38-3/h23-27H,8-22H2,1-7H3
InChIKeyUSGQPBGLONXCII-UHFFFAOYSA-N
MW680.78 g/mol
LogP2.01
Rot. Bonds29

About pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate

pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate (PubChem CID 166057614) has the molecular formula C32H56O15 and a molecular weight of 680.78 g/mol. Its IUPAC name is pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate.

Molecular Properties

Compound Namepentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
PubChem CID166057614
Molecular FormulaC32H56O15
Molecular Weight680.78 g/mol
Exact Mass680.36
IUPAC Namepentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate
SMILESCCC(CC(CC(CC(CC(C)C(=O)OCCOC)C(=O)OCCOC)C(=O)OCCOC)C(=O)OCCOC)C(=O)OCCOC
InChIInChI=1S/C32H56O15/c1-8-24(29(34)44-15-10-39-4)20-26(31(36)46-17-12-41-6)22-27(32(37)47-18-13-42-7)21-25(30(35)45-16-11-40-5)19-23(2)28(33)43-14-9-38-3/h23-27H,8-22H2,1-7H3
InChIKeyUSGQPBGLONXCII-UHFFFAOYSA-N
XLogP2.01
TPSA177.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.78
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 58241540
dibutyl 2-ethyl-4-methylpentanedioate
CID 146956959
octakis(2-cyanoethyl) 1-methylheptadecane-1,3,5,7,9,11,13,15-octacarboxylate
CID 140595854
1-O-(2-hydroxyethyl) 5-O-methyl 2-ethyl-4-methylpentanedioate
CID 22892400
1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate
CID 166589996
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
2-methoxyethyl 2,4-dimethylpentanoate
CID 142740017
dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261
3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate
CID 170528981
1-O-(2-hydroxypropyl) 5-O-(3-methylbutyl) 4-ethyl-2-methylpentanedioate
CID 54187817
4-(2-hydroxyethoxycarbonyl)-2-methylhexanoic acid
CID 176620602
heptakis[2-(2-phenylphenoxy)ethyl] 1-methylpentadecane-1,3,5,7,9,11,13-heptacarboxylate
CID 158241153

Frequently Asked Questions

What is the IUPAC name of pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate?
The IUPAC name of pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate (CID 166057614) is pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate.
What is the SMILES notation for pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate?
The canonical SMILES for pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate is CCC(CC(CC(CC(CC(C)C(=O)OCCOC)C(=O)OCCOC)C(=O)OCCOC)C(=O)OCCOC)C(=O)OCCOC.
What is the InChIKey of pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate?
The InChIKey is USGQPBGLONXCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O15/c1-8-24(29(34)44-15-10-39-4)20-26(31(36)46-17-12-41-6)22-27(32(37)47-18-13-42-7)21-25(30(35)45-16-11-40-5)19-23(2)28(33)43-14-9-38-3/h23-27H,8-22H2,1-7H3.
What are the key properties of pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate?
pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate has a molecular weight of 680.78 g/mol, XLogP of 2.01, 29 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(2-methoxyethyl) 1-methylundecane-1,3,5,7,9-pentacarboxylate is sourced from PubChem (CID 166057614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).