[3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methylaziridin-2-yl]methanol

C15H27NO — CID 100977972

IUPAC[3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methylaziridin-2-yl]methanol
SMILESCC(C)=CCC/C(C)=C/CCC1(C)NC1CO
InChIInChI=1S/C15H27NO/c1-12(2)7-5-8-13(3)9-6-10-15(4)14(11-17)16-15/h7,9,14,16-17H,5-6,8,10-11H2,1-4H3/b13-9+
InChIKeyVKZWAKLSMCEIKO-UKTHLTGXSA-N
MW237.39 g/mol
LogP3.18
Rot. Bonds7

About [3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methylaziridin-2-yl]methanol

[3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methylaziridin-2-yl]methanol (PubChem CID 100977972) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is [3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methylaziridin-2-yl]methanol.

Molecular Properties

Compound Name[3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methylaziridin-2-yl]methanol
PubChem CID100977972
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name[3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methylaziridin-2-yl]methanol
SMILESCC(C)=CCC/C(C)=C/CCC1(C)NC1CO
InChIInChI=1S/C15H27NO/c1-12(2)7-5-8-13(3)9-6-10-15(4)14(11-17)16-15/h7,9,14,16-17H,5-6,8,10-11H2,1-4H3/b13-9+
InChIKeyVKZWAKLSMCEIKO-UKTHLTGXSA-N
XLogP3.18
TPSA42.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methylaziridin-2-yl]methanol?
The IUPAC name of [3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methylaziridin-2-yl]methanol (CID 100977972) is [3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methylaziridin-2-yl]methanol.
What is the SMILES notation for [3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methylaziridin-2-yl]methanol?
The canonical SMILES for [3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methylaziridin-2-yl]methanol is CC(C)=CCC/C(C)=C/CCC1(C)NC1CO.
What is the InChIKey of [3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methylaziridin-2-yl]methanol?
The InChIKey is VKZWAKLSMCEIKO-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H27NO/c1-12(2)7-5-8-13(3)9-6-10-15(4)14(11-17)16-15/h7,9,14,16-17H,5-6,8,10-11H2,1-4H3/b13-9+.
What are the key properties of [3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methylaziridin-2-yl]methanol?
[3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methylaziridin-2-yl]methanol has a molecular weight of 237.39 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methylaziridin-2-yl]methanol is sourced from PubChem (CID 100977972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).