[(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene

C25H38O3 — CID 11749515

IUPAC[(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene
SMILESCCC[C@@H](C)/C=C(\C)[C@H](OCOC)[C@H](C)C#CCCCOCc1ccccc1
InChIInChI=1S/C25H38O3/c1-6-13-21(2)18-23(4)25(28-20-26-5)22(3)14-9-8-12-17-27-19-24-15-10-7-11-16-24/h7,10-11,15-16,18,21-22,25H,6,8,12-13,17,19-20H2,1-5H3/b23-18+/t21-,22-,25-/m1/s1
InChIKeyJAJSEXWJLGXRRT-KOMXPHQJSA-N
MW386.58 g/mol
LogP5.99
Rot. Bonds13

About [(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene

[(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene (PubChem CID 11749515) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is [(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene.

Molecular Properties

Compound Name[(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene
PubChem CID11749515
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name[(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene
SMILESCCC[C@@H](C)/C=C(\C)[C@H](OCOC)[C@H](C)C#CCCCOCc1ccccc1
InChIInChI=1S/C25H38O3/c1-6-13-21(2)18-23(4)25(28-20-26-5)22(3)14-9-8-12-17-27-19-24-15-10-7-11-16-24/h7,10-11,15-16,18,21-22,25H,6,8,12-13,17,19-20H2,1-5H3/b23-18+/t21-,22-,25-/m1/s1
InChIKeyJAJSEXWJLGXRRT-KOMXPHQJSA-N
XLogP5.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene with MolForge

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Related Compounds

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CID 102048259
oct-4-ynoxymethylbenzene
CID 11063850
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CID 14194136
icos-13-ynoxymethylbenzene
CID 134976299
hexadec-11-ynoxymethylbenzene
CID 134976298
(4R,5S)-4-ethenyl-1,10-bis(phenylmethoxy)dec-6-yn-5-ol
CID 23253490
(2S,3S)-2-(methoxymethoxy)-3-methyl-5-phenylmethoxypentanal
CID 11780450
acetic acid;butoxymethylbenzene
CID 139463153
butoxymethylbenzene;ethane
CID 145341806
ethyl (2S,3R,4S)-2,3-bis(methoxymethoxy)-4-methyl-5-phenylmethoxypentanoate
CID 10595340
[(E,4R)-4-methyloct-5-enoxy]methylbenzene
CID 102424556
[(2R)-2-ethoxy-3-(methoxymethoxy)propoxy]methylbenzene
CID 140879389

Frequently Asked Questions

What is the IUPAC name of [(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene?
The IUPAC name of [(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene (CID 11749515) is [(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene.
What is the SMILES notation for [(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene?
The canonical SMILES for [(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene is CCC[C@@H](C)/C=C(\C)[C@H](OCOC)[C@H](C)C#CCCCOCc1ccccc1.
What is the InChIKey of [(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene?
The InChIKey is JAJSEXWJLGXRRT-KOMXPHQJSA-N. The full InChI is InChI=1S/C25H38O3/c1-6-13-21(2)18-23(4)25(28-20-26-5)22(3)14-9-8-12-17-27-19-24-15-10-7-11-16-24/h7,10-11,15-16,18,21-22,25H,6,8,12-13,17,19-20H2,1-5H3/b23-18+/t21-,22-,25-/m1/s1.
What are the key properties of [(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene?
[(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene has a molecular weight of 386.58 g/mol, XLogP of 5.99, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6R,7R,10R)-7-(methoxymethoxy)-6,8,10-trimethyltridec-8-en-4-ynoxy]methylbenzene is sourced from PubChem (CID 11749515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).