bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate

C48H72O10 — CID 160963893

IUPACbis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate
SMILESCCC(C)COC(=O)C(=Cc1ccc(OC)cc1)C(=O)OCC(C)CC.CCCCC(CC)COC(=O)C(=Cc1ccc(OC)cc1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C27H42O5.C21H30O5/c1-6-10-12-21(8-3)19-31-26(28)25(18-23-14-16-24(30-5)17-15-23)27(29)32-20-22(9-4)13-11-7-2;1-6-15(3)13-25-20(22)19(21(23)26-14-16(4)7-2)12-17-8-10-18(24-5)11-9-17/h14-18,21-22H,6-13,19-20H2,1-5H3;8-12,15-16H,6-7,13-14H2,1-5H3
InChIKeySXJBWZZAHKVFTM-UHFFFAOYSA-N
MW809.09 g/mol
LogP10.85
Rot. Bonds26

About bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate

bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate (PubChem CID 160963893) has the molecular formula C48H72O10 and a molecular weight of 809.09 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate
PubChem CID160963893
Molecular FormulaC48H72O10
Molecular Weight809.09 g/mol
Exact Mass808.51
IUPAC Namebis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate
SMILESCCC(C)COC(=O)C(=Cc1ccc(OC)cc1)C(=O)OCC(C)CC.CCCCC(CC)COC(=O)C(=Cc1ccc(OC)cc1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C27H42O5.C21H30O5/c1-6-10-12-21(8-3)19-31-26(28)25(18-23-14-16-24(30-5)17-15-23)27(29)32-20-22(9-4)13-11-7-2;1-6-15(3)13-25-20(22)19(21(23)26-14-16(4)7-2)12-17-8-10-18(24-5)11-9-17/h14-18,21-22H,6-13,19-20H2,1-5H3;8-12,15-16H,6-7,13-14H2,1-5H3
InChIKeySXJBWZZAHKVFTM-UHFFFAOYSA-N
XLogP10.85
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.09
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate
CID 160746832
1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate
CID 146213456
bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate
CID 69099655
bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate
CID 69230800
bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10163591
bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate
CID 57424016
2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 154026730
2-ethylhexyl 3-(4-methoxyphenyl)-2-methylpropanoate
CID 163607999
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
2-ethylhexyl 3-hydroxy-2-(4-methoxyphenyl)propanoate
CID 66702251
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate?
The IUPAC name of bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate (CID 160963893) is bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate.
What is the SMILES notation for bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate?
The canonical SMILES for bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate is CCC(C)COC(=O)C(=Cc1ccc(OC)cc1)C(=O)OCC(C)CC.CCCCC(CC)COC(=O)C(=Cc1ccc(OC)cc1)C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate?
The InChIKey is SXJBWZZAHKVFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5.C21H30O5/c1-6-10-12-21(8-3)19-31-26(28)25(18-23-14-16-24(30-5)17-15-23)27(29)32-20-22(9-4)13-11-7-2;1-6-15(3)13-25-20(22)19(21(23)26-14-16(4)7-2)12-17-8-10-18(24-5)11-9-17/h14-18,21-22H,6-13,19-20H2,1-5H3;8-12,15-16H,6-7,13-14H2,1-5H3.
What are the key properties of bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate?
bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate has a molecular weight of 809.09 g/mol, XLogP of 10.85, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate is sourced from PubChem (CID 160963893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).