3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione

C19H24O4 — CID 170988195

IUPAC3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione
SMILESC=C1OC(=O)C(=C(O)/C(C)=C/CC/C=C/C=C/C(C)CC)C1=O
InChIInChI=1S/C19H24O4/c1-5-13(2)11-9-7-6-8-10-12-14(3)17(20)16-18(21)15(4)23-19(16)22/h6-7,9,11-13,20H,4-5,8,10H2,1-3H3/b7-6+,11-9+,14-12+,17-16?
InChIKeyMGHXIJNJUGJJDD-HDJNXIAQSA-N
MW316.40 g/mol
LogP4.32
Rot. Bonds7

About 3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione

3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione (PubChem CID 170988195) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione.

Molecular Properties

Compound Name3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione
PubChem CID170988195
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione
SMILESC=C1OC(=O)C(=C(O)/C(C)=C/CC/C=C/C=C/C(C)CC)C1=O
InChIInChI=1S/C19H24O4/c1-5-13(2)11-9-7-6-8-10-12-14(3)17(20)16-18(21)15(4)23-19(16)22/h6-7,9,11-13,20H,4-5,8,10H2,1-3H3/b7-6+,11-9+,14-12+,17-16?
InChIKeyMGHXIJNJUGJJDD-HDJNXIAQSA-N
XLogP4.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione?
The IUPAC name of 3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione (CID 170988195) is 3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione.
What is the SMILES notation for 3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione?
The canonical SMILES for 3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione is C=C1OC(=O)C(=C(O)/C(C)=C/CC/C=C/C=C/C(C)CC)C1=O.
What is the InChIKey of 3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione?
The InChIKey is MGHXIJNJUGJJDD-HDJNXIAQSA-N. The full InChI is InChI=1S/C19H24O4/c1-5-13(2)11-9-7-6-8-10-12-14(3)17(20)16-18(21)15(4)23-19(16)22/h6-7,9,11-13,20H,4-5,8,10H2,1-3H3/b7-6+,11-9+,14-12+,17-16?.
What are the key properties of 3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione?
3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione has a molecular weight of 316.40 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-5-methylideneoxolane-2,4-dione is sourced from PubChem (CID 170988195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).