[(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate

C24H38O5 — CID 134880563

IUPAC[(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate
SMILESC/C(=C\CC/C=C/COC1CCCCO1)[C@@H](C#CC(C)(C)O)OC(=O)C(C)(C)C
InChIInChI=1S/C24H38O5/c1-19(13-9-7-8-11-17-27-21-14-10-12-18-28-21)20(15-16-24(5,6)26)29-22(25)23(2,3)4/h8,11,13,20-21,26H,7,9-10,12,14,17-18H2,1-6H3/b11-8+,19-13+/t20-,21?/m1/s1
InChIKeyNDWCJSBKPNQNRK-FDCDLMHZSA-N
MW406.56 g/mol
LogP4.54
Rot. Bonds8

About [(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate

[(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate (PubChem CID 134880563) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate
PubChem CID134880563
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name[(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate
SMILESC/C(=C\CC/C=C/COC1CCCCO1)[C@@H](C#CC(C)(C)O)OC(=O)C(C)(C)C
InChIInChI=1S/C24H38O5/c1-19(13-9-7-8-11-17-27-21-14-10-12-18-28-21)20(15-16-24(5,6)26)29-22(25)23(2,3)4/h8,11,13,20-21,26H,7,9-10,12,14,17-18H2,1-6H3/b11-8+,19-13+/t20-,21?/m1/s1
InChIKeyNDWCJSBKPNQNRK-FDCDLMHZSA-N
XLogP4.54
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E)-7-methyl-8-tetrahydropyran-2-yloxy-oct-6-en-2-ynoate
CID 5387846
[(2S)-5,5-dimethyl-2-[(2E,6E)-8-(oxan-2-yloxy)octa-2,6-dien-2-yl]-2H-furan-4-yl] 2,2-dimethylpropanoate
CID 134930930
methyl (5Z,10E,12S,14Z)-12-(oxan-2-yloxy)icosa-5,10,14-trien-8-ynoate
CID 135046053
(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-one
CID 11056747
[(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 (7E,11E)-4-hydroxy-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-ynoate
CID 15726377
[(4E)-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate
CID 12986387
[(4E)-3-hydroxy-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate
CID 17839552
[(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate
CID 21242275
[3,7,11-Trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate
CID 53776193
[2-Methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate
CID 69365242
[3-Hydroxy-2-methyl-8-(oxan-2-yloxy)octa-1,4-dien-3-yl] propanoate
CID 69894384

Frequently Asked Questions

What is the IUPAC name of [(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(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) is [(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate is C/C(=C\CC/C=C/COC1CCCCO1)[C@@H](C#CC(C)(C)O)OC(=O)C(C)(C)C.
What is the InChIKey of [(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate?
The InChIKey is NDWCJSBKPNQNRK-FDCDLMHZSA-N. The full InChI is InChI=1S/C24H38O5/c1-19(13-9-7-8-11-17-27-21-14-10-12-18-28-21)20(15-16-24(5,6)26)29-22(25)23(2,3)4/h8,11,13,20-21,26H,7,9-10,12,14,17-18H2,1-6H3/b11-8+,19-13+/t20-,21?/m1/s1.
What are the key properties of [(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate?
[(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate has a molecular weight of 406.56 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6E,10E)-2-hydroxy-2,6-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134880563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).