methane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate

C23H36O5 — CID 160746832

IUPACmethane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate
SMILESC.CCCC(C)COC(=O)/C(=C\c1ccc(OC)cc1)C(=O)OCC(C)CC
InChIInChI=1S/C22H32O5.CH4/c1-6-8-17(4)15-27-22(24)20(21(23)26-14-16(3)7-2)13-18-9-11-19(25-5)12-10-18;/h9-13,16-17H,6-8,14-15H2,1-5H3;1H4/b20-13-;
InChIKeyRWHHNYHNMSGVNO-MASIZSFYSA-N
MW392.54 g/mol
LogP5.28
Rot. Bonds11

About methane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate

methane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate (PubChem CID 160746832) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is methane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate.

Molecular Properties

Compound Namemethane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate
PubChem CID160746832
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Namemethane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate
SMILESC.CCCC(C)COC(=O)/C(=C\c1ccc(OC)cc1)C(=O)OCC(C)CC
InChIInChI=1S/C22H32O5.CH4/c1-6-8-17(4)15-27-22(24)20(21(23)26-14-16(3)7-2)13-18-9-11-19(25-5)12-10-18;/h9-13,16-17H,6-8,14-15H2,1-5H3;1H4/b20-13-;
InChIKeyRWHHNYHNMSGVNO-MASIZSFYSA-N
XLogP5.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate 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

1-O-(2-methylbutyl) 3-O-(2-methylpropyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate
CID 146213456
bis(2-ethylhexyl) 2-[(4-methoxyphenyl)methylidene]propanedioate;bis(2-methylbutyl) 2-[(4-methoxyphenyl)methylidene]propanedioate
CID 160963893
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
bis(2-ethylhexyl) 2-[(3,5-dimethoxyphenyl)methylidene]propanedioate
CID 69099655
bis(2-ethylhexyl) 2-hydroxy-3-[(4-methoxyphenyl)methylidene]butanedioate
CID 69230800
methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
butyl (Z)-2-benzoyl-3-(4-methoxyphenyl)prop-2-enoate
CID 11624221
2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 173209680
2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 5379338
ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate
CID 135035032

Frequently Asked Questions

What is the IUPAC name of methane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate?
The IUPAC name of methane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate (CID 160746832) is methane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate.
What is the SMILES notation for methane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate?
The canonical SMILES for methane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate is C.CCCC(C)COC(=O)/C(=C\c1ccc(OC)cc1)C(=O)OCC(C)CC.
What is the InChIKey of methane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate?
The InChIKey is RWHHNYHNMSGVNO-MASIZSFYSA-N. The full InChI is InChI=1S/C22H32O5.CH4/c1-6-8-17(4)15-27-22(24)20(21(23)26-14-16(3)7-2)13-18-9-11-19(25-5)12-10-18;/h9-13,16-17H,6-8,14-15H2,1-5H3;1H4/b20-13-;.
What are the key properties of methane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate?
methane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate has a molecular weight of 392.54 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-O-(2-methylbutyl) 3-O-(2-methylpentyl) (2Z)-2-[(4-methoxyphenyl)methylidene]propanedioate is sourced from PubChem (CID 160746832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).