bis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate

C27H30O8 — CID 139902509

IUPACbis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(=O)CCOCc1ccccc1)C(=O)OCC(=O)CCOCc1ccccc1
InChIInChI=1S/C27H30O8/c1-21(27(31)35-20-25(29)13-15-33-18-23-10-6-3-7-11-23)16-26(30)34-19-24(28)12-14-32-17-22-8-4-2-5-9-22/h2-11H,1,12-20H2
InChIKeyLBDXRZRVZPOHBX-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.37
Rot. Bonds17

About bis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate

bis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate (PubChem CID 139902509) has the molecular formula C27H30O8 and a molecular weight of 482.53 g/mol. Its IUPAC name is bis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate
PubChem CID139902509
Molecular FormulaC27H30O8
Molecular Weight482.53 g/mol
Exact Mass482.19
IUPAC Namebis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(=O)CCOCc1ccccc1)C(=O)OCC(=O)CCOCc1ccccc1
InChIInChI=1S/C27H30O8/c1-21(27(31)35-20-25(29)13-15-33-18-23-10-6-3-7-11-23)16-26(30)34-19-24(28)12-14-32-17-22-8-4-2-5-9-22/h2-11H,1,12-20H2
InChIKeyLBDXRZRVZPOHBX-UHFFFAOYSA-N
XLogP3.37
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-methoxyethyl) 4-O-(2-oxo-3-phenylpropyl) 2-methylidenebutanedioate
CID 141044767
1-phenyl-4-phenylmethoxybutan-2-one
CID 134894703
methyl 5-methylidene-2-oxo-7-phenylmethoxyheptanoate
CID 146165810
N-hydroxy-3-phenylmethoxypropanamide
CID 59082883
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
2-fluoro-N'-(3-phenylmethoxypropanoyl)prop-2-enehydrazide
CID 167822930
1-phenylmethoxyhexane-3,4-dione
CID 561127
4-methylidene-1-phenylmethoxyheptan-2-one
CID 163622001
4-O-benzyl 1-O-[2-(2-oxopiperidin-1-yl)ethyl] 2-methylidenebutanedioate
CID 100913900
2-oxo-2-(3-phenylmethoxypropoxy)acetic acid
CID 90995825

Frequently Asked Questions

What is the IUPAC name of bis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate?
The IUPAC name of bis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate (CID 139902509) is bis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate?
The canonical SMILES for bis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate is C=C(CC(=O)OCC(=O)CCOCc1ccccc1)C(=O)OCC(=O)CCOCc1ccccc1.
What is the InChIKey of bis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate?
The InChIKey is LBDXRZRVZPOHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O8/c1-21(27(31)35-20-25(29)13-15-33-18-23-10-6-3-7-11-23)16-26(30)34-19-24(28)12-14-32-17-22-8-4-2-5-9-22/h2-11H,1,12-20H2.
What are the key properties of bis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate?
bis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate has a molecular weight of 482.53 g/mol, XLogP of 3.37, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-oxo-4-phenylmethoxybutyl) 2-methylidenebutanedioate is sourced from PubChem (CID 139902509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).