(9,10,10-trimethyl-7-methylidene-8-oxo-9-propan-2-ylundecyl) 2-methylprop-2-enoate

C22H38O3 — CID 89098619

IUPAC(9,10,10-trimethyl-7-methylidene-8-oxo-9-propan-2-ylundecyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCC(=C)C(=O)C(C)(C(C)C)C(C)(C)C
InChIInChI=1S/C22H38O3/c1-16(2)20(24)25-15-13-11-10-12-14-18(5)19(23)22(9,17(3)4)21(6,7)8/h17H,1,5,10-15H2,2-4,6-9H3
InChIKeyLKNRJWITWCGUND-UHFFFAOYSA-N
MW350.54 g/mol
LogP5.89
Rot. Bonds11

About (9,10,10-trimethyl-7-methylidene-8-oxo-9-propan-2-ylundecyl) 2-methylprop-2-enoate

(9,10,10-trimethyl-7-methylidene-8-oxo-9-propan-2-ylundecyl) 2-methylprop-2-enoate (PubChem CID 89098619) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is (9,10,10-trimethyl-7-methylidene-8-oxo-9-propan-2-ylundecyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(9,10,10-trimethyl-7-methylidene-8-oxo-9-propan-2-ylundecyl) 2-methylprop-2-enoate
PubChem CID89098619
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name(9,10,10-trimethyl-7-methylidene-8-oxo-9-propan-2-ylundecyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCC(=C)C(=O)C(C)(C(C)C)C(C)(C)C
InChIInChI=1S/C22H38O3/c1-16(2)20(24)25-15-13-11-10-12-14-18(5)19(23)22(9,17(3)4)21(6,7)8/h17H,1,5,10-15H2,2-4,6-9H3
InChIKeyLKNRJWITWCGUND-UHFFFAOYSA-N
XLogP5.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9,10,10-trimethyl-7-methylidene-8-oxo-9-propan-2-ylundecyl) 2-methylprop-2-enoate?
The IUPAC name of (9,10,10-trimethyl-7-methylidene-8-oxo-9-propan-2-ylundecyl) 2-methylprop-2-enoate (CID 89098619) is (9,10,10-trimethyl-7-methylidene-8-oxo-9-propan-2-ylundecyl) 2-methylprop-2-enoate.
What is the SMILES notation for (9,10,10-trimethyl-7-methylidene-8-oxo-9-propan-2-ylundecyl) 2-methylprop-2-enoate?
The canonical SMILES for (9,10,10-trimethyl-7-methylidene-8-oxo-9-propan-2-ylundecyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCC(=C)C(=O)C(C)(C(C)C)C(C)(C)C.
What is the InChIKey of (9,10,10-trimethyl-7-methylidene-8-oxo-9-propan-2-ylundecyl) 2-methylprop-2-enoate?
The InChIKey is LKNRJWITWCGUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-16(2)20(24)25-15-13-11-10-12-14-18(5)19(23)22(9,17(3)4)21(6,7)8/h17H,1,5,10-15H2,2-4,6-9H3.
What are the key properties of (9,10,10-trimethyl-7-methylidene-8-oxo-9-propan-2-ylundecyl) 2-methylprop-2-enoate?
(9,10,10-trimethyl-7-methylidene-8-oxo-9-propan-2-ylundecyl) 2-methylprop-2-enoate has a molecular weight of 350.54 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10,10-trimethyl-7-methylidene-8-oxo-9-propan-2-ylundecyl) 2-methylprop-2-enoate is sourced from PubChem (CID 89098619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).