4-isocyanato-6-methylhept-1-ene

C9H15NO — CID 163278423

IUPAC4-isocyanato-6-methylhept-1-ene
SMILESC=CCC(CC(C)C)N=C=O
InChIInChI=1S/C9H15NO/c1-4-5-9(10-7-11)6-8(2)3/h4,8-9H,1,5-6H2,2-3H3
InChIKeyWVMFROGIRVRABD-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.31
Rot. Bonds5

About 4-isocyanato-6-methylhept-1-ene

4-isocyanato-6-methylhept-1-ene (PubChem CID 163278423) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 4-isocyanato-6-methylhept-1-ene.

Molecular Properties

Compound Name4-isocyanato-6-methylhept-1-ene
PubChem CID163278423
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name4-isocyanato-6-methylhept-1-ene
SMILESC=CCC(CC(C)C)N=C=O
InChIInChI=1S/C9H15NO/c1-4-5-9(10-7-11)6-8(2)3/h4,8-9H,1,5-6H2,2-3H3
InChIKeyWVMFROGIRVRABD-UHFFFAOYSA-N
XLogP2.31
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 4-isocyanato-6-methylhept-1-ene?
The IUPAC name of 4-isocyanato-6-methylhept-1-ene (CID 163278423) is 4-isocyanato-6-methylhept-1-ene.
What is the SMILES notation for 4-isocyanato-6-methylhept-1-ene?
The canonical SMILES for 4-isocyanato-6-methylhept-1-ene is C=CCC(CC(C)C)N=C=O.
What is the InChIKey of 4-isocyanato-6-methylhept-1-ene?
The InChIKey is WVMFROGIRVRABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-4-5-9(10-7-11)6-8(2)3/h4,8-9H,1,5-6H2,2-3H3.
What are the key properties of 4-isocyanato-6-methylhept-1-ene?
4-isocyanato-6-methylhept-1-ene has a molecular weight of 153.22 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-6-methylhept-1-ene is sourced from PubChem (CID 163278423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).