[(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene

C24H38O — CID 10736108

IUPAC[(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene
SMILESCCCCCC/C(=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)CC
InChIInChI=1S/C24H38O/c1-6-8-9-11-14-22(7-2)18-20(3)17-21(4)24(25-5)19-23-15-12-10-13-16-23/h10,12-13,15-18,21,24H,6-9,11,14,19H2,1-5H3/b20-17+,22-18+/t21-,24-/m0/s1
InChIKeyXNUAUGHROGIHQE-BFGKCRMESA-N
MW342.57 g/mol
LogP7.13
Rot. Bonds12

About [(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene

[(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene (PubChem CID 10736108) has the molecular formula C24H38O and a molecular weight of 342.57 g/mol. Its IUPAC name is [(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene.

Molecular Properties

Compound Name[(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene
PubChem CID10736108
Molecular FormulaC24H38O
Molecular Weight342.57 g/mol
Exact Mass342.29
IUPAC Name[(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene
SMILESCCCCCC/C(=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)CC
InChIInChI=1S/C24H38O/c1-6-8-9-11-14-22(7-2)18-20(3)17-21(4)24(25-5)19-23-15-12-10-13-16-23/h10,12-13,15-18,21,24H,6-9,11,14,19H2,1-5H3/b20-17+,22-18+/t21-,24-/m0/s1
InChIKeyXNUAUGHROGIHQE-BFGKCRMESA-N
XLogP7.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene?
The IUPAC name of [(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene (CID 10736108) is [(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene.
What is the SMILES notation for [(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene?
The canonical SMILES for [(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene is CCCCCC/C(=C/C(C)=C/[C@H](C)[C@H](Cc1ccccc1)OC)CC.
What is the InChIKey of [(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene?
The InChIKey is XNUAUGHROGIHQE-BFGKCRMESA-N. The full InChI is InChI=1S/C24H38O/c1-6-8-9-11-14-22(7-2)18-20(3)17-21(4)24(25-5)19-23-15-12-10-13-16-23/h10,12-13,15-18,21,24H,6-9,11,14,19H2,1-5H3/b20-17+,22-18+/t21-,24-/m0/s1.
What are the key properties of [(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene?
[(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene has a molecular weight of 342.57 g/mol, XLogP of 7.13, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene is sourced from PubChem (CID 10736108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).