dimethyl 2-(2-butyl-4-methyldeca-2,3-dienoyl)-2-prop-2-enylpropanedioate

C23H36O5 — CID 15933173

IUPACdimethyl 2-(2-butyl-4-methyldeca-2,3-dienoyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(=O)C(=C=C(C)CCCCCC)CCCC
InChIInChI=1S/C23H36O5/c1-7-10-12-13-14-18(4)17-19(15-11-8-2)20(24)23(16-9-3,21(25)27-5)22(26)28-6/h9H,3,7-8,10-16H2,1-2,4-6H3
InChIKeyBVWRHXFPPZKRGU-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.10
Rot. Bonds14

About dimethyl 2-(2-butyl-4-methyldeca-2,3-dienoyl)-2-prop-2-enylpropanedioate

dimethyl 2-(2-butyl-4-methyldeca-2,3-dienoyl)-2-prop-2-enylpropanedioate (PubChem CID 15933173) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is dimethyl 2-(2-butyl-4-methyldeca-2,3-dienoyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-butyl-4-methyldeca-2,3-dienoyl)-2-prop-2-enylpropanedioate
PubChem CID15933173
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Namedimethyl 2-(2-butyl-4-methyldeca-2,3-dienoyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(=O)C(=C=C(C)CCCCCC)CCCC
InChIInChI=1S/C23H36O5/c1-7-10-12-13-14-18(4)17-19(15-11-8-2)20(24)23(16-9-3,21(25)27-5)22(26)28-6/h9H,3,7-8,10-16H2,1-2,4-6H3
InChIKeyBVWRHXFPPZKRGU-UHFFFAOYSA-N
XLogP5.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethylhexyl linoleoyl stearate
CID 129628078
Dimethyl 2-oct-7-enyl-2-(7,7,8,8,8-pentafluorooctyl)propanedioate
CID 18544008
Dimethyl 2-hept-6-enyl-2-(7,7,8,8,8-pentafluorooctyl)propan-1,3-dioate
CID 18544027
Dihexadecylpropanedioic acid dioleate
CID 72941631
Methyl 2-oxo-1-prop-2-enylcycloheptane-1-carboxylate
CID 10242223
ethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate
CID 10697444
Methyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11063349
Dimethyl 2-ethenyl-2-hexylpropanedioate
CID 12609582
tetramethyl (3E,8Z)-cyclotetradeca-3,8-diene-1,1,6,6-tetracarboxylate
CID 13612654
Methyl 6-methyl-3-oxo-2-prop-2-enylhept-6-enoate
CID 13929061
Dimethyl 2-[2-[2-methyl-3-(2-methyl-1,3-dioxolan-2-yl)prop-1-enylidene]hexanoyl]-2-prop-2-enylpropanedioate
CID 15933176
Dimethyl 2-buta-2,3-dienyl-2-(cyclohexen-1-ylmethyl)propanedioate
CID 23631830

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-butyl-4-methyldeca-2,3-dienoyl)-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-(2-butyl-4-methyldeca-2,3-dienoyl)-2-prop-2-enylpropanedioate (CID 15933173) is dimethyl 2-(2-butyl-4-methyldeca-2,3-dienoyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-(2-butyl-4-methyldeca-2,3-dienoyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-(2-butyl-4-methyldeca-2,3-dienoyl)-2-prop-2-enylpropanedioate is C=CCC(C(=O)OC)(C(=O)OC)C(=O)C(=C=C(C)CCCCCC)CCCC.
What is the InChIKey of dimethyl 2-(2-butyl-4-methyldeca-2,3-dienoyl)-2-prop-2-enylpropanedioate?
The InChIKey is BVWRHXFPPZKRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5/c1-7-10-12-13-14-18(4)17-19(15-11-8-2)20(24)23(16-9-3,21(25)27-5)22(26)28-6/h9H,3,7-8,10-16H2,1-2,4-6H3.
What are the key properties of dimethyl 2-(2-butyl-4-methyldeca-2,3-dienoyl)-2-prop-2-enylpropanedioate?
dimethyl 2-(2-butyl-4-methyldeca-2,3-dienoyl)-2-prop-2-enylpropanedioate has a molecular weight of 392.54 g/mol, XLogP of 5.10, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-butyl-4-methyldeca-2,3-dienoyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 15933173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).