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

C25H40O5 — CID 15395682

IUPAC[(5S,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate
SMILESC/C(=C\COC1CCCCO1)CC/C=C(\C)[C@@H](C#CC(C)(C)O)OC(=O)C(C)(C)C
InChIInChI=1S/C25H40O5/c1-19(15-18-29-22-13-8-9-17-28-22)11-10-12-20(2)21(14-16-25(6,7)27)30-23(26)24(3,4)5/h12,15,21-22,27H,8-11,13,17-18H2,1-7H3/b19-15+,20-12+/t21-,22?/m1/s1
InChIKeyOGRJSVFHHIAUOM-LHPWAKPXSA-N
MW420.59 g/mol
LogP4.93
Rot. Bonds8

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

[(5S,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate (PubChem CID 15395682) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is [(5S,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5S,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate
PubChem CID15395682
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name[(5S,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate
SMILESC/C(=C\COC1CCCCO1)CC/C=C(\C)[C@@H](C#CC(C)(C)O)OC(=O)C(C)(C)C
InChIInChI=1S/C25H40O5/c1-19(15-18-29-22-13-8-9-17-28-22)11-10-12-20(2)21(14-16-25(6,7)27)30-23(26)24(3,4)5/h12,15,21-22,27H,8-11,13,17-18H2,1-7H3/b19-15+,20-12+/t21-,22?/m1/s1
InChIKeyOGRJSVFHHIAUOM-LHPWAKPXSA-N
XLogP4.93
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(5S,6E,10E)-2-hydroxy-2,6,10-trimethyl-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
[(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
(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
2,2,8,12-Tetramethyl-14-(oxan-2-yloxy)tetradeca-8,12-dien-3-yn-5-ol
CID 54283314
[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-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(5S,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate (CID 15395682) is [(5S,6E,10E)-2-hydroxy-2,6,10-trimethyl-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-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(5S,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate is C/C(=C\COC1CCCCO1)CC/C=C(\C)[C@@H](C#CC(C)(C)O)OC(=O)C(C)(C)C.
What is the InChIKey of [(5S,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate?
The InChIKey is OGRJSVFHHIAUOM-LHPWAKPXSA-N. The full InChI is InChI=1S/C25H40O5/c1-19(15-18-29-22-13-8-9-17-28-22)11-10-12-20(2)21(14-16-25(6,7)27)30-23(26)24(3,4)5/h12,15,21-22,27H,8-11,13,17-18H2,1-7H3/b19-15+,20-12+/t21-,22?/m1/s1.
What are the key properties of [(5S,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate?
[(5S,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate has a molecular weight of 420.59 g/mol, XLogP of 4.93, 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-2,6,10-trimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-3-yn-5-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 15395682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).