1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene

C17H25NO — CID 102039293

IUPAC1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(OCC[C@@H](C)CCCC(C)C)cc1
InChIInChI=1S/C17H25NO/c1-14(2)6-5-7-15(3)12-13-19-17-10-8-16(18-4)9-11-17/h8-11,14-15H,5-7,12-13H2,1-3H3/t15-/m0/s1
InChIKeyZKJCTDUDAHUHPE-HNNXBMFYSA-N
MW259.39 g/mol
LogP5.47
Rot. Bonds8

About 1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene

1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene (PubChem CID 102039293) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene.

Molecular Properties

Compound Name1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene
PubChem CID102039293
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(OCC[C@@H](C)CCCC(C)C)cc1
InChIInChI=1S/C17H25NO/c1-14(2)6-5-7-15(3)12-13-19-17-10-8-16(18-4)9-11-17/h8-11,14-15H,5-7,12-13H2,1-3H3/t15-/m0/s1
InChIKeyZKJCTDUDAHUHPE-HNNXBMFYSA-N
XLogP5.47
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.39
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene?
The IUPAC name of 1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene (CID 102039293) is 1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene.
What is the SMILES notation for 1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene?
The canonical SMILES for 1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene is [C-]#[N+]c1ccc(OCC[C@@H](C)CCCC(C)C)cc1.
What is the InChIKey of 1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene?
The InChIKey is ZKJCTDUDAHUHPE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO/c1-14(2)6-5-7-15(3)12-13-19-17-10-8-16(18-4)9-11-17/h8-11,14-15H,5-7,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene?
1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene has a molecular weight of 259.39 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene is sourced from PubChem (CID 102039293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).