(4E,6E,10E)-12-hydroxy-3,11-dimethyl-12-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-4,6,10-trienoic acid

C19H22O6 — CID 170988193

IUPAC(4E,6E,10E)-12-hydroxy-3,11-dimethyl-12-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-4,6,10-trienoic acid
SMILESC=C1OC(=O)C(=C(O)/C(C)=C/CC/C=C/C=C/C(C)CC(=O)O)C1=O
InChIInChI=1S/C19H22O6/c1-12(11-15(20)21)9-7-5-4-6-8-10-13(2)17(22)16-18(23)14(3)25-19(16)24/h4-5,7,9-10,12,22H,3,6,8,11H2,1-2H3,(H,20,21)/b5-4+,9-7+,13-10+,17-16?
InChIKeyUKXCJTSPCFNKCC-WXMPIFHASA-N
MW346.38 g/mol
LogP3.39
Rot. Bonds8

About (4E,6E,10E)-12-hydroxy-3,11-dimethyl-12-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-4,6,10-trienoic acid

(4E,6E,10E)-12-hydroxy-3,11-dimethyl-12-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-4,6,10-trienoic acid (PubChem CID 170988193) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (4E,6E,10E)-12-hydroxy-3,11-dimethyl-12-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-4,6,10-trienoic acid.

Molecular Properties

Compound Name(4E,6E,10E)-12-hydroxy-3,11-dimethyl-12-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-4,6,10-trienoic acid
PubChem CID170988193
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name(4E,6E,10E)-12-hydroxy-3,11-dimethyl-12-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-4,6,10-trienoic acid
SMILESC=C1OC(=O)C(=C(O)/C(C)=C/CC/C=C/C=C/C(C)CC(=O)O)C1=O
InChIInChI=1S/C19H22O6/c1-12(11-15(20)21)9-7-5-4-6-8-10-13(2)17(22)16-18(23)14(3)25-19(16)24/h4-5,7,9-10,12,22H,3,6,8,11H2,1-2H3,(H,20,21)/b5-4+,9-7+,13-10+,17-16?
InChIKeyUKXCJTSPCFNKCC-WXMPIFHASA-N
XLogP3.39
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,10E)-12-hydroxy-3,11-dimethyl-12-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-4,6,10-trienoic acid?
The IUPAC name of (4E,6E,10E)-12-hydroxy-3,11-dimethyl-12-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-4,6,10-trienoic acid (CID 170988193) is (4E,6E,10E)-12-hydroxy-3,11-dimethyl-12-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-4,6,10-trienoic acid.
What is the SMILES notation for (4E,6E,10E)-12-hydroxy-3,11-dimethyl-12-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-4,6,10-trienoic acid?
The canonical SMILES for (4E,6E,10E)-12-hydroxy-3,11-dimethyl-12-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-4,6,10-trienoic acid is C=C1OC(=O)C(=C(O)/C(C)=C/CC/C=C/C=C/C(C)CC(=O)O)C1=O.
What is the InChIKey of (4E,6E,10E)-12-hydroxy-3,11-dimethyl-12-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-4,6,10-trienoic acid?
The InChIKey is UKXCJTSPCFNKCC-WXMPIFHASA-N. The full InChI is InChI=1S/C19H22O6/c1-12(11-15(20)21)9-7-5-4-6-8-10-13(2)17(22)16-18(23)14(3)25-19(16)24/h4-5,7,9-10,12,22H,3,6,8,11H2,1-2H3,(H,20,21)/b5-4+,9-7+,13-10+,17-16?.
What are the key properties of (4E,6E,10E)-12-hydroxy-3,11-dimethyl-12-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-4,6,10-trienoic acid?
(4E,6E,10E)-12-hydroxy-3,11-dimethyl-12-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-4,6,10-trienoic acid has a molecular weight of 346.38 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,10E)-12-hydroxy-3,11-dimethyl-12-(5-methylidene-2,4-dioxooxolan-3-ylidene)dodeca-4,6,10-trienoic acid is sourced from PubChem (CID 170988193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).