(2-methyl-2-prop-2-enoylhexanoyl) 2-methyl-2-prop-2-enoylhexanoate

C20H30O5 — CID 169221820

IUPAC(2-methyl-2-prop-2-enoylhexanoyl) 2-methyl-2-prop-2-enoylhexanoate
SMILESC=CC(=O)C(C)(CCCC)C(=O)OC(=O)C(C)(CCCC)C(=O)C=C
InChIInChI=1S/C20H30O5/c1-7-11-13-19(5,15(21)9-3)17(23)25-18(24)20(6,14-12-8-2)16(22)10-4/h9-10H,3-4,7-8,11-14H2,1-2,5-6H3
InChIKeyYVNYXGVUCSPSLS-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.96
Rot. Bonds12

About (2-methyl-2-prop-2-enoylhexanoyl) 2-methyl-2-prop-2-enoylhexanoate

(2-methyl-2-prop-2-enoylhexanoyl) 2-methyl-2-prop-2-enoylhexanoate (PubChem CID 169221820) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2-methyl-2-prop-2-enoylhexanoyl) 2-methyl-2-prop-2-enoylhexanoate.

Molecular Properties

Compound Name(2-methyl-2-prop-2-enoylhexanoyl) 2-methyl-2-prop-2-enoylhexanoate
PubChem CID169221820
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(2-methyl-2-prop-2-enoylhexanoyl) 2-methyl-2-prop-2-enoylhexanoate
SMILESC=CC(=O)C(C)(CCCC)C(=O)OC(=O)C(C)(CCCC)C(=O)C=C
InChIInChI=1S/C20H30O5/c1-7-11-13-19(5,15(21)9-3)17(23)25-18(24)20(6,14-12-8-2)16(22)10-4/h9-10H,3-4,7-8,11-14H2,1-2,5-6H3
InChIKeyYVNYXGVUCSPSLS-UHFFFAOYSA-N
XLogP3.96
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.96
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-prop-2-enoylhexanoyl) 2-methyl-2-prop-2-enoylhexanoate?
The IUPAC name of (2-methyl-2-prop-2-enoylhexanoyl) 2-methyl-2-prop-2-enoylhexanoate (CID 169221820) is (2-methyl-2-prop-2-enoylhexanoyl) 2-methyl-2-prop-2-enoylhexanoate.
What is the SMILES notation for (2-methyl-2-prop-2-enoylhexanoyl) 2-methyl-2-prop-2-enoylhexanoate?
The canonical SMILES for (2-methyl-2-prop-2-enoylhexanoyl) 2-methyl-2-prop-2-enoylhexanoate is C=CC(=O)C(C)(CCCC)C(=O)OC(=O)C(C)(CCCC)C(=O)C=C.
What is the InChIKey of (2-methyl-2-prop-2-enoylhexanoyl) 2-methyl-2-prop-2-enoylhexanoate?
The InChIKey is YVNYXGVUCSPSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-7-11-13-19(5,15(21)9-3)17(23)25-18(24)20(6,14-12-8-2)16(22)10-4/h9-10H,3-4,7-8,11-14H2,1-2,5-6H3.
What are the key properties of (2-methyl-2-prop-2-enoylhexanoyl) 2-methyl-2-prop-2-enoylhexanoate?
(2-methyl-2-prop-2-enoylhexanoyl) 2-methyl-2-prop-2-enoylhexanoate has a molecular weight of 350.46 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-prop-2-enoylhexanoyl) 2-methyl-2-prop-2-enoylhexanoate is sourced from PubChem (CID 169221820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).