1-isocyano-4-methylideneoctane

C10H17N — CID 134856170

IUPAC1-isocyano-4-methylideneoctane
SMILES[C-]#[N+]CCCC(=C)CCCC
InChIInChI=1S/C10H17N/c1-4-5-7-10(2)8-6-9-11-3/h2,4-9H2,1H3
InChIKeyPXGFHMXSZHHXAR-UHFFFAOYSA-N
MW151.25 g/mol
LogP3.43
Rot. Bonds6

About 1-isocyano-4-methylideneoctane

1-isocyano-4-methylideneoctane (PubChem CID 134856170) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is 1-isocyano-4-methylideneoctane.

Molecular Properties

Compound Name1-isocyano-4-methylideneoctane
PubChem CID134856170
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name1-isocyano-4-methylideneoctane
SMILES[C-]#[N+]CCCC(=C)CCCC
InChIInChI=1S/C10H17N/c1-4-5-7-10(2)8-6-9-11-3/h2,4-9H2,1H3
InChIKeyPXGFHMXSZHHXAR-UHFFFAOYSA-N
XLogP3.43
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

10-Isocyanodec-1-ene
CID 102584667
Undec-10-enyl isocyanide
CID 129858842
N,N,11-trimethyldodec-11-en-1-amine
CID 59205566
N,N-dimethyl-3-methylideneoctan-1-amine
CID 87074137
Trimethyl(5-methylideneheptyl)azanium
CID 123308775
N,N-dimethyl-6-methylidenenonan-1-amine
CID 123575640
Ethyl-dimethyl-(3-methylideneoctyl)azanium
CID 123645471
N,N-dimethyl-4-methylideneheptan-1-amine
CID 130193629
N,N,6-trimethylhept-6-en-1-amine
CID 137506166
propane;N,N,6-trimethylhept-6-en-1-amine
CID 144277499
N,N-dimethyl-3-methylideneheptan-1-amine
CID 146359583
N,N-dimethyl-5-methylideneheptan-1-amine
CID 146359745

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-4-methylideneoctane?
The IUPAC name of 1-isocyano-4-methylideneoctane (CID 134856170) is 1-isocyano-4-methylideneoctane.
What is the SMILES notation for 1-isocyano-4-methylideneoctane?
The canonical SMILES for 1-isocyano-4-methylideneoctane is [C-]#[N+]CCCC(=C)CCCC.
What is the InChIKey of 1-isocyano-4-methylideneoctane?
The InChIKey is PXGFHMXSZHHXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N/c1-4-5-7-10(2)8-6-9-11-3/h2,4-9H2,1H3.
What are the key properties of 1-isocyano-4-methylideneoctane?
1-isocyano-4-methylideneoctane has a molecular weight of 151.25 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4-methylideneoctane is sourced from PubChem (CID 134856170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).