bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate

C28H44O6 — CID 69099655

IUPACbis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate
SMILESCCCCC(CC)COC(=O)C(=Cc1cc(OC)cc(OC)c1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C28H44O6/c1-7-11-13-21(9-3)19-33-27(29)26(28(30)34-20-22(10-4)14-12-8-2)17-23-15-24(31-5)18-25(16-23)32-6/h15-18,21-22H,7-14,19-20H2,1-6H3
InChIKeyMIBUNOJVBUHHPO-UHFFFAOYSA-N
MW476.65 g/mol
LogP6.61
Rot. Bonds17

About bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate

bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate (PubChem CID 69099655) has the molecular formula C28H44O6 and a molecular weight of 476.65 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate
PubChem CID69099655
Molecular FormulaC28H44O6
Molecular Weight476.65 g/mol
Exact Mass476.31
IUPAC Namebis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate
SMILESCCCCC(CC)COC(=O)C(=Cc1cc(OC)cc(OC)c1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C28H44O6/c1-7-11-13-21(9-3)19-33-27(29)26(28(30)34-20-22(10-4)14-12-8-2)17-23-15-24(31-5)18-25(16-23)32-6/h15-18,21-22H,7-14,19-20H2,1-6H3
InChIKeyMIBUNOJVBUHHPO-UHFFFAOYSA-N
XLogP6.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate with MolForge

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Related Compounds

bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10163591
bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate
CID 160963893
2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 154026730
bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate
CID 69230800
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
2-ethylhexyl 2-(2,4,6-trimethoxyphenyl)propanoate
CID 66702132
bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate
CID 57424016
2-ethylhexyl (E)-3-(2,6-dichloro-4-methoxyphenyl)prop-2-enoate
CID 162345640
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
2-ethylhexyl 3-hydroxy-2-(4-methoxyphenyl)propanoate
CID 66702251
methane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate
CID 160746832
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate?
The IUPAC name of bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate (CID 69099655) is bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate?
The canonical SMILES for bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate is CCCCC(CC)COC(=O)C(=Cc1cc(OC)cc(OC)c1)C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate?
The InChIKey is MIBUNOJVBUHHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O6/c1-7-11-13-21(9-3)19-33-27(29)26(28(30)34-20-22(10-4)14-12-8-2)17-23-15-24(31-5)18-25(16-23)32-6/h15-18,21-22H,7-14,19-20H2,1-6H3.
What are the key properties of bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate?
bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate has a molecular weight of 476.65 g/mol, XLogP of 6.61, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate is sourced from PubChem (CID 69099655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).