4-[(2R,4S,6E,8E,10E)-2,4-dimethyl-5-oxododeca-6,8,10-trienoyl]-2-methylidene-5-oxofuran-3-olate

C19H21O5- — CID 155903263

IUPAC4-[(2R,4S,6E,8E,10E)-2,4-dimethyl-5-oxododeca-6,8,10-trienoyl]-2-methylidene-5-oxofuran-3-olate
SMILESC=C1OC(=O)C(C(=O)[C@H](C)C[C@H](C)C(=O)/C=C/C=C/C=C/C)=C1[O-]
InChIInChI=1S/C19H22O5/c1-5-6-7-8-9-10-15(20)12(2)11-13(3)17(21)16-18(22)14(4)24-19(16)23/h5-10,12-13,22H,4,11H2,1-3H3/p-1/b6-5+,8-7+,10-9+/t12-,13+/m0/s1
InChIKeyIHDUVTNKEYLVTO-NLJBVMSWSA-M
MW329.37 g/mol
LogP2.16
Rot. Bonds8

About 4-[(2R,4S,6E,8E,10E)-2,4-dimethyl-5-oxododeca-6,8,10-trienoyl]-2-methylidene-5-oxofuran-3-olate

4-[(2R,4S,6E,8E,10E)-2,4-dimethyl-5-oxododeca-6,8,10-trienoyl]-2-methylidene-5-oxofuran-3-olate (PubChem CID 155903263) has the molecular formula C19H21O5- and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-[(2R,4S,6E,8E,10E)-2,4-dimethyl-5-oxododeca-6,8,10-trienoyl]-2-methylidene-5-oxofuran-3-olate.

Molecular Properties

Compound Name4-[(2R,4S,6E,8E,10E)-2,4-dimethyl-5-oxododeca-6,8,10-trienoyl]-2-methylidene-5-oxofuran-3-olate
PubChem CID155903263
Molecular FormulaC19H21O5-
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name4-[(2R,4S,6E,8E,10E)-2,4-dimethyl-5-oxododeca-6,8,10-trienoyl]-2-methylidene-5-oxofuran-3-olate
SMILESC=C1OC(=O)C(C(=O)[C@H](C)C[C@H](C)C(=O)/C=C/C=C/C=C/C)=C1[O-]
InChIInChI=1S/C19H22O5/c1-5-6-7-8-9-10-15(20)12(2)11-13(3)17(21)16-18(22)14(4)24-19(16)23/h5-10,12-13,22H,4,11H2,1-3H3/p-1/b6-5+,8-7+,10-9+/t12-,13+/m0/s1
InChIKeyIHDUVTNKEYLVTO-NLJBVMSWSA-M
XLogP2.16
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S,6E,8E,10E)-2,4-dimethyl-5-oxododeca-6,8,10-trienoyl]-2-methylidene-5-oxofuran-3-olate?
The IUPAC name of 4-[(2R,4S,6E,8E,10E)-2,4-dimethyl-5-oxododeca-6,8,10-trienoyl]-2-methylidene-5-oxofuran-3-olate (CID 155903263) is 4-[(2R,4S,6E,8E,10E)-2,4-dimethyl-5-oxododeca-6,8,10-trienoyl]-2-methylidene-5-oxofuran-3-olate.
What is the SMILES notation for 4-[(2R,4S,6E,8E,10E)-2,4-dimethyl-5-oxododeca-6,8,10-trienoyl]-2-methylidene-5-oxofuran-3-olate?
The canonical SMILES for 4-[(2R,4S,6E,8E,10E)-2,4-dimethyl-5-oxododeca-6,8,10-trienoyl]-2-methylidene-5-oxofuran-3-olate is C=C1OC(=O)C(C(=O)[C@H](C)C[C@H](C)C(=O)/C=C/C=C/C=C/C)=C1[O-].
What is the InChIKey of 4-[(2R,4S,6E,8E,10E)-2,4-dimethyl-5-oxododeca-6,8,10-trienoyl]-2-methylidene-5-oxofuran-3-olate?
The InChIKey is IHDUVTNKEYLVTO-NLJBVMSWSA-M. The full InChI is InChI=1S/C19H22O5/c1-5-6-7-8-9-10-15(20)12(2)11-13(3)17(21)16-18(22)14(4)24-19(16)23/h5-10,12-13,22H,4,11H2,1-3H3/p-1/b6-5+,8-7+,10-9+/t12-,13+/m0/s1.
What are the key properties of 4-[(2R,4S,6E,8E,10E)-2,4-dimethyl-5-oxododeca-6,8,10-trienoyl]-2-methylidene-5-oxofuran-3-olate?
4-[(2R,4S,6E,8E,10E)-2,4-dimethyl-5-oxododeca-6,8,10-trienoyl]-2-methylidene-5-oxofuran-3-olate has a molecular weight of 329.37 g/mol, XLogP of 2.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S,6E,8E,10E)-2,4-dimethyl-5-oxododeca-6,8,10-trienoyl]-2-methylidene-5-oxofuran-3-olate is sourced from PubChem (CID 155903263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).