2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate

C31H48O10 — CID 158351128

IUPAC2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCOc1ccccc1.CCC(COC(=O)C(C)C)(COC(=O)C(C)C)COC(=O)C(C)C
InChIInChI=1S/C18H32O6.C13H16O4/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7;1-2-13(14)17-11-9-15-8-10-16-12-6-4-3-5-7-12/h12-14H,8-11H2,1-7H3;2-7H,1,8-11H2
InChIKeyGSIIGDRNOPGFNO-UHFFFAOYSA-N
MW580.72 g/mol
LogP4.79
Rot. Bonds18

About 2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate

2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate (PubChem CID 158351128) has the molecular formula C31H48O10 and a molecular weight of 580.72 g/mol. Its IUPAC name is 2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate.

Molecular Properties

Compound Name2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate
PubChem CID158351128
Molecular FormulaC31H48O10
Molecular Weight580.72 g/mol
Exact Mass580.32
IUPAC Name2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCCOc1ccccc1.CCC(COC(=O)C(C)C)(COC(=O)C(C)C)COC(=O)C(C)C
InChIInChI=1S/C18H32O6.C13H16O4/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7;1-2-13(14)17-11-9-15-8-10-16-12-6-4-3-5-7-12/h12-14H,8-11H2,1-7H3;2-7H,1,8-11H2
InChIKeyGSIIGDRNOPGFNO-UHFFFAOYSA-N
XLogP4.79
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.72
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(phenoxymethoxymethyl)-2-(prop-2-enoyloxymethyl)butyl] prop-2-enoate
CID 20746570
methyl prop-2-enoate;2-phenoxyethyl prop-2-enoate
CID 174741391
2-[2-[1-[2-(4-benzoylphenoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 134268276
2-[2-[2-[2-[2-[2-[2,2-bis[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 173016029
2-[2-(2-hydroxypropoxymethyl)-2-(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate
CID 122419849
2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;2-[2-(2-hydroxyethoxymethyl)-2-(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate
CID 158223909
2-[2-[4-[2-[4-[2-(2-propoxyethoxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethyl prop-2-enoate
CID 151210127
2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate
CID 162466321
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;prop-2-enoic acid
CID 162233537
2-[2-(4-prop-1-en-2-ylphenoxy)ethoxy]ethyl prop-2-enoate
CID 163299706
4-[(E)-2-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoic acid
CID 168764604

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate?
The IUPAC name of 2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate (CID 158351128) is 2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate.
What is the SMILES notation for 2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate?
The canonical SMILES for 2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate is C=CC(=O)OCCOCCOc1ccccc1.CCC(COC(=O)C(C)C)(COC(=O)C(C)C)COC(=O)C(C)C.
What is the InChIKey of 2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate?
The InChIKey is GSIIGDRNOPGFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6.C13H16O4/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7;1-2-13(14)17-11-9-15-8-10-16-12-6-4-3-5-7-12/h12-14H,8-11H2,1-7H3;2-7H,1,8-11H2.
What are the key properties of 2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate?
2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate has a molecular weight of 580.72 g/mol, XLogP of 4.79, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-methylpropanoyloxymethyl)butyl 2-methylpropanoate;2-(2-phenoxyethoxy)ethyl prop-2-enoate is sourced from PubChem (CID 158351128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).