2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate

C27H50O9 — CID 131979541

IUPAC2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOCC(CC)(COCCOC(=O)C(C)CC)COCCOC(=O)C(C)CC
InChIInChI=1S/C27H50O9/c1-8-21(5)24(28)34-15-12-31-18-27(11-4,19-32-13-16-35-25(29)22(6)9-2)20-33-14-17-36-26(30)23(7)10-3/h21-23H,8-20H2,1-7H3
InChIKeyFFPURRRDWCOPJX-UHFFFAOYSA-N
MW518.69 g/mol
LogP4.20
Rot. Bonds22

About 2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate

2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate (PubChem CID 131979541) has the molecular formula C27H50O9 and a molecular weight of 518.69 g/mol. Its IUPAC name is 2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate
PubChem CID131979541
Molecular FormulaC27H50O9
Molecular Weight518.69 g/mol
Exact Mass518.35
IUPAC Name2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOCC(CC)(COCCOC(=O)C(C)CC)COCCOC(=O)C(C)CC
InChIInChI=1S/C27H50O9/c1-8-21(5)24(28)34-15-12-31-18-27(11-4,19-32-13-16-35-25(29)22(6)9-2)20-33-14-17-36-26(30)23(7)10-3/h21-23H,8-20H2,1-7H3
InChIKeyFFPURRRDWCOPJX-UHFFFAOYSA-N
XLogP4.20
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate
CID 58473820
2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
2-[2,2-difluoro-2-(fluoromethoxy)ethoxy]ethyl 2-methylbutanoate
CID 168734514
[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-methyl-3-oxopropyl] 2-methylbutanoate
CID 131967149
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,3-dioxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate
CID 170008807
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
propyl (2R)-2-methylbutanoate
CID 86306230
2-[2-(2,4-dimethyl-5-oxohexanoyl)oxyethoxy]ethyl 2,4-dimethyl-5-oxohexanoate
CID 118372663
2-[2-(2-hydroxypropoxymethyl)-2-(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate
CID 122419849
2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate
CID 88869563
hydroperoxy-[2-(2-methylbutanoyloxy)ethoxymethyl]phosphinic acid
CID 91109669
2-[2-[2-(3-hydroxypropoxy)propoxy]ethoxy]ethyl 2-methylbutanoate
CID 168763268

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate?
The IUPAC name of 2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate (CID 131979541) is 2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCOCC(CC)(COCCOC(=O)C(C)CC)COCCOC(=O)C(C)CC.
What is the InChIKey of 2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate?
The InChIKey is FFPURRRDWCOPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O9/c1-8-21(5)24(28)34-15-12-31-18-27(11-4,19-32-13-16-35-25(29)22(6)9-2)20-33-14-17-36-26(30)23(7)10-3/h21-23H,8-20H2,1-7H3.
What are the key properties of 2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate?
2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate has a molecular weight of 518.69 g/mol, XLogP of 4.20, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate is sourced from PubChem (CID 131979541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).