3-methyl-1-octan-3-yloxydodec-1-ene

C21H42O — CID 168935393

IUPAC3-methyl-1-octan-3-yloxydodec-1-ene
SMILESCCCCCCCCCC(C)C=COC(CC)CCCCC
InChIInChI=1S/C21H42O/c1-5-8-10-11-12-13-15-16-20(4)18-19-22-21(7-3)17-14-9-6-2/h18-21H,5-17H2,1-4H3
InChIKeyQRSSKQQHAKSAIA-UHFFFAOYSA-N
MW310.57 g/mol
LogP7.65
Rot. Bonds16

About 3-methyl-1-octan-3-yloxydodec-1-ene

3-methyl-1-octan-3-yloxydodec-1-ene (PubChem CID 168935393) has the molecular formula C21H42O and a molecular weight of 310.57 g/mol. Its IUPAC name is 3-methyl-1-octan-3-yloxydodec-1-ene.

Molecular Properties

Compound Name3-methyl-1-octan-3-yloxydodec-1-ene
PubChem CID168935393
Molecular FormulaC21H42O
Molecular Weight310.57 g/mol
Exact Mass310.32
IUPAC Name3-methyl-1-octan-3-yloxydodec-1-ene
SMILESCCCCCCCCCC(C)C=COC(CC)CCCCC
InChIInChI=1S/C21H42O/c1-5-8-10-11-12-13-15-16-20(4)18-19-22-21(7-3)17-14-9-6-2/h18-21H,5-17H2,1-4H3
InChIKeyQRSSKQQHAKSAIA-UHFFFAOYSA-N
XLogP7.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-octan-3-yloxydodec-1-ene?
The IUPAC name of 3-methyl-1-octan-3-yloxydodec-1-ene (CID 168935393) is 3-methyl-1-octan-3-yloxydodec-1-ene.
What is the SMILES notation for 3-methyl-1-octan-3-yloxydodec-1-ene?
The canonical SMILES for 3-methyl-1-octan-3-yloxydodec-1-ene is CCCCCCCCCC(C)C=COC(CC)CCCCC.
What is the InChIKey of 3-methyl-1-octan-3-yloxydodec-1-ene?
The InChIKey is QRSSKQQHAKSAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O/c1-5-8-10-11-12-13-15-16-20(4)18-19-22-21(7-3)17-14-9-6-2/h18-21H,5-17H2,1-4H3.
What are the key properties of 3-methyl-1-octan-3-yloxydodec-1-ene?
3-methyl-1-octan-3-yloxydodec-1-ene has a molecular weight of 310.57 g/mol, XLogP of 7.65, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-octan-3-yloxydodec-1-ene is sourced from PubChem (CID 168935393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).