bis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate

C22H40O4 — CID 90311168

IUPACbis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate
SMILESCCCCCC(C=C(C(=O)OCC(C)C)C(=O)OCC(C)C)CCCC
InChIInChI=1S/C22H40O4/c1-7-9-11-13-19(12-10-8-2)14-20(21(23)25-15-17(3)4)22(24)26-16-18(5)6/h14,17-19H,7-13,15-16H2,1-6H3
InChIKeyIKZKZMKRESBSMG-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.70
Rot. Bonds14

About bis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate

bis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate (PubChem CID 90311168) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate
PubChem CID90311168
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Namebis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate
SMILESCCCCCC(C=C(C(=O)OCC(C)C)C(=O)OCC(C)C)CCCC
InChIInChI=1S/C22H40O4/c1-7-9-11-13-19(12-10-8-2)14-20(21(23)25-15-17(3)4)22(24)26-16-18(5)6/h14,17-19H,7-13,15-16H2,1-6H3
InChIKeyIKZKZMKRESBSMG-UHFFFAOYSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

dibutyl 2-(2-propylhexylidene)propanedioate
CID 90311025
1-O-(2-methylpropyl) 2-O-octan-2-yl oxalate
CID 127255524
2-O-(2-methylpropyl) 1-O-pentyl oxalate
CID 6420703
bis(2-methylpropyl) (Z)-2,3-dipentylbut-2-enedioate
CID 22227592
2-O-(2-methylpropyl) 1-O-octadecyl oxalate
CID 6420713
bis(2-methylpropyl) 2-butylpropanedioate
CID 141396067
bis(2-methylpropyl) (Z)-2,3-dihexylbut-2-enedioate
CID 88549415
bis(2-methylpropyl) 2-(4-methyl-2-propan-2-ylpentylidene)propanedioate
CID 90311296
bis(2-methylpropyl) (Z)-2-octyl-3-pentylbut-2-enedioate
CID 88548841
2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
bis(2-methylpropyl) (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549378
2-methylpropyl 2-ethylnonanoate
CID 175297252

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate?
The IUPAC name of bis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate (CID 90311168) is bis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate is CCCCCC(C=C(C(=O)OCC(C)C)C(=O)OCC(C)C)CCCC.
What is the InChIKey of bis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate?
The InChIKey is IKZKZMKRESBSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-7-9-11-13-19(12-10-8-2)14-20(21(23)25-15-17(3)4)22(24)26-16-18(5)6/h14,17-19H,7-13,15-16H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate?
bis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate has a molecular weight of 368.56 g/mol, XLogP of 5.70, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-(2-butylheptylidene)propanedioate is sourced from PubChem (CID 90311168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).