(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one

C20H30O4 — CID 11056747

IUPAC(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one
SMILESC/C(=C\COC1CCCCO1)CC/C=C(\C)C(=O)C#CC(C)(C)O
InChIInChI=1S/C20H30O4/c1-16(12-15-24-19-10-5-6-14-23-19)8-7-9-17(2)18(21)11-13-20(3,4)22/h9,12,19,22H,5-8,10,14-15H2,1-4H3/b16-12+,17-9+
InChIKeyJPKBNPMBIAHDIN-QOVZJITASA-N
MW334.46 g/mol
LogP3.55
Rot. Bonds7

About (6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one

(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one (PubChem CID 11056747) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one.

Molecular Properties

Compound Name(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one
PubChem CID11056747
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one
SMILESC/C(=C\COC1CCCCO1)CC/C=C(\C)C(=O)C#CC(C)(C)O
InChIInChI=1S/C20H30O4/c1-16(12-15-24-19-10-5-6-14-23-19)8-7-9-17(2)18(21)11-13-20(3,4)22/h9,12,19,22H,5-8,10,14-15H2,1-4H3/b16-12+,17-9+
InChIKeyJPKBNPMBIAHDIN-QOVZJITASA-N
XLogP3.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one with MolForge

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Launch Full Analysis

Related Compounds

(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one
CID 15726399
[(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate
CID 134880563
(2E,6E,10E)-3,7,11,15-tetramethyl-1-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one
CID 10894404
[(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate
CID 11144280
ethyl (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate
CID 9994739
(7E,11E)-2,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one
CID 22966932
7,11-Dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-one
CID 53923716
2,7,11-Trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-6-one
CID 54062168
Ethyl 2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienoate
CID 54336293
5-(3-hydroxy-1-propyn-1-yl)-2-((tetrahydro-2H-pyran-2-yloxy)methyl)-4H-pyran-4-one
CID 57815493
(6E,10E,14E)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-5-one
CID 10937978
(6Z,10E)-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-2,6,10-trien-4-one
CID 11594907

Frequently Asked Questions

What is the IUPAC name of (6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one?
The IUPAC name of (6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one (CID 11056747) is (6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one.
What is the SMILES notation for (6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one?
The canonical SMILES for (6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one is C/C(=C\COC1CCCCO1)CC/C=C(\C)C(=O)C#CC(C)(C)O.
What is the InChIKey of (6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one?
The InChIKey is JPKBNPMBIAHDIN-QOVZJITASA-N. The full InChI is InChI=1S/C20H30O4/c1-16(12-15-24-19-10-5-6-14-23-19)8-7-9-17(2)18(21)11-13-20(3,4)22/h9,12,19,22H,5-8,10,14-15H2,1-4H3/b16-12+,17-9+.
What are the key properties of (6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one?
(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one has a molecular weight of 334.46 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one is sourced from PubChem (CID 11056747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).