8-isocyanato-2-methyloct-1-ene

C10H17NO — CID 89328556

IUPAC8-isocyanato-2-methyloct-1-ene
SMILESC=C(C)CCCCCCN=C=O
InChIInChI=1S/C10H17NO/c1-10(2)7-5-3-4-6-8-11-9-12/h1,3-8H2,2H3
InChIKeyKCDKLTBVUYVGOX-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.85
Rot. Bonds7

About 8-isocyanato-2-methyloct-1-ene

8-isocyanato-2-methyloct-1-ene (PubChem CID 89328556) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 8-isocyanato-2-methyloct-1-ene.

Molecular Properties

Compound Name8-isocyanato-2-methyloct-1-ene
PubChem CID89328556
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name8-isocyanato-2-methyloct-1-ene
SMILESC=C(C)CCCCCCN=C=O
InChIInChI=1S/C10H17NO/c1-10(2)7-5-3-4-6-8-11-9-12/h1,3-8H2,2H3
InChIKeyKCDKLTBVUYVGOX-UHFFFAOYSA-N
XLogP2.85
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-isocyanato-2-methyloct-1-ene?
The IUPAC name of 8-isocyanato-2-methyloct-1-ene (CID 89328556) is 8-isocyanato-2-methyloct-1-ene.
What is the SMILES notation for 8-isocyanato-2-methyloct-1-ene?
The canonical SMILES for 8-isocyanato-2-methyloct-1-ene is C=C(C)CCCCCCN=C=O.
What is the InChIKey of 8-isocyanato-2-methyloct-1-ene?
The InChIKey is KCDKLTBVUYVGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-10(2)7-5-3-4-6-8-11-9-12/h1,3-8H2,2H3.
What are the key properties of 8-isocyanato-2-methyloct-1-ene?
8-isocyanato-2-methyloct-1-ene has a molecular weight of 167.25 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isocyanato-2-methyloct-1-ene is sourced from PubChem (CID 89328556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).