[(1S,2S)-2-ethenyl-2-ethyl-1-(methoxymethoxy)hexyl]benzene

C18H28O2 — CID 139263522

IUPAC[(1S,2S)-2-ethenyl-2-ethyl-1-(methoxymethoxy)hexyl]benzene
SMILESC=C[C@](CC)(CCCC)[C@H](OCOC)c1ccccc1
InChIInChI=1S/C18H28O2/c1-5-8-14-18(6-2,7-3)17(20-15-19-4)16-12-10-9-11-13-16/h6,9-13,17H,2,5,7-8,14-15H2,1,3-4H3/t17-,18+/m1/s1
InChIKeyOLEOPYDTWKPHPL-MSOLQXFVSA-N
MW276.42 g/mol
LogP5.12
Rot. Bonds10

About [(1S,2S)-2-ethenyl-2-ethyl-1-(methoxymethoxy)hexyl]benzene

[(1S,2S)-2-ethenyl-2-ethyl-1-(methoxymethoxy)hexyl]benzene (PubChem CID 139263522) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is [(1S,2S)-2-ethenyl-2-ethyl-1-(methoxymethoxy)hexyl]benzene.

Molecular Properties

Compound Name[(1S,2S)-2-ethenyl-2-ethyl-1-(methoxymethoxy)hexyl]benzene
PubChem CID139263522
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name[(1S,2S)-2-ethenyl-2-ethyl-1-(methoxymethoxy)hexyl]benzene
SMILESC=C[C@](CC)(CCCC)[C@H](OCOC)c1ccccc1
InChIInChI=1S/C18H28O2/c1-5-8-14-18(6-2,7-3)17(20-15-19-4)16-12-10-9-11-13-16/h6,9-13,17H,2,5,7-8,14-15H2,1,3-4H3/t17-,18+/m1/s1
InChIKeyOLEOPYDTWKPHPL-MSOLQXFVSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-ethenyl-2-ethyl-1-(methoxymethoxy)hexyl]benzene?
The IUPAC name of [(1S,2S)-2-ethenyl-2-ethyl-1-(methoxymethoxy)hexyl]benzene (CID 139263522) is [(1S,2S)-2-ethenyl-2-ethyl-1-(methoxymethoxy)hexyl]benzene.
What is the SMILES notation for [(1S,2S)-2-ethenyl-2-ethyl-1-(methoxymethoxy)hexyl]benzene?
The canonical SMILES for [(1S,2S)-2-ethenyl-2-ethyl-1-(methoxymethoxy)hexyl]benzene is C=C[C@](CC)(CCCC)[C@H](OCOC)c1ccccc1.
What is the InChIKey of [(1S,2S)-2-ethenyl-2-ethyl-1-(methoxymethoxy)hexyl]benzene?
The InChIKey is OLEOPYDTWKPHPL-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-8-14-18(6-2,7-3)17(20-15-19-4)16-12-10-9-11-13-16/h6,9-13,17H,2,5,7-8,14-15H2,1,3-4H3/t17-,18+/m1/s1.
What are the key properties of [(1S,2S)-2-ethenyl-2-ethyl-1-(methoxymethoxy)hexyl]benzene?
[(1S,2S)-2-ethenyl-2-ethyl-1-(methoxymethoxy)hexyl]benzene has a molecular weight of 276.42 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-ethenyl-2-ethyl-1-(methoxymethoxy)hexyl]benzene is sourced from PubChem (CID 139263522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).