bis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate

C23H32O6 — CID 88605799

IUPACbis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate
SMILESC=C(C)C(=O)OC(=O)C(C)=CC(=CCC(CC)CCCC)C(=O)OC(=O)C(=C)C
InChIInChI=1S/C23H32O6/c1-8-10-11-18(9-2)12-13-19(23(27)29-21(25)16(5)6)14-17(7)22(26)28-20(24)15(3)4/h13-14,18H,3,5,8-12H2,1-2,4,6-7H3
InChIKeyLVNWYDHSOGPGNF-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.76
Rot. Bonds11

About bis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate

bis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate (PubChem CID 88605799) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is bis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate.

Molecular Properties

Compound Namebis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate
PubChem CID88605799
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Namebis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate
SMILESC=C(C)C(=O)OC(=O)C(C)=CC(=CCC(CC)CCCC)C(=O)OC(=O)C(=C)C
InChIInChI=1S/C23H32O6/c1-8-10-11-18(9-2)12-13-19(23(27)29-21(25)16(5)6)14-17(7)22(26)28-20(24)15(3)4/h13-14,18H,3,5,8-12H2,1-2,4,6-7H3
InChIKeyLVNWYDHSOGPGNF-UHFFFAOYSA-N
XLogP4.76
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.76
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate?
The IUPAC name of bis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate (CID 88605799) is bis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate.
What is the SMILES notation for bis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate?
The canonical SMILES for bis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate is C=C(C)C(=O)OC(=O)C(C)=CC(=CCC(CC)CCCC)C(=O)OC(=O)C(=C)C.
What is the InChIKey of bis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate?
The InChIKey is LVNWYDHSOGPGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6/c1-8-10-11-18(9-2)12-13-19(23(27)29-21(25)16(5)6)14-17(7)22(26)28-20(24)15(3)4/h13-14,18H,3,5,8-12H2,1-2,4,6-7H3.
What are the key properties of bis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate?
bis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate has a molecular weight of 404.50 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate is sourced from PubChem (CID 88605799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).