4-(isocyanomethyl)-4-prop-2-enylhepta-1,6-diene

C12H17N — CID 164754123

IUPAC4-(isocyanomethyl)-4-prop-2-enylhepta-1,6-diene
SMILES[C-]#[N+]CC(CC=C)(CC=C)CC=C
InChIInChI=1S/C12H17N/c1-5-8-12(9-6-2,10-7-3)11-13-4/h5-7H,1-3,8-11H2
InChIKeyYOCVZCRGQZFXBV-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.62
Rot. Bonds7

About 4-(isocyanomethyl)-4-prop-2-enylhepta-1,6-diene

4-(isocyanomethyl)-4-prop-2-enylhepta-1,6-diene (PubChem CID 164754123) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 4-(isocyanomethyl)-4-prop-2-enylhepta-1,6-diene.

Molecular Properties

Compound Name4-(isocyanomethyl)-4-prop-2-enylhepta-1,6-diene
PubChem CID164754123
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name4-(isocyanomethyl)-4-prop-2-enylhepta-1,6-diene
SMILES[C-]#[N+]CC(CC=C)(CC=C)CC=C
InChIInChI=1S/C12H17N/c1-5-8-12(9-6-2,10-7-3)11-13-4/h5-7H,1-3,8-11H2
InChIKeyYOCVZCRGQZFXBV-UHFFFAOYSA-N
XLogP3.62
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,2-Diallylpent-4-en-1-amine
CID 16007094
CID 59111411
CID 59111411
4-(2-Isocyanoethyl)hepta-1,6-diene
CID 141112511
4-(Azidomethyl)-4-prop-2-enylhepta-1,6-diene
CID 164754125

Frequently Asked Questions

What is the IUPAC name of 4-(isocyanomethyl)-4-prop-2-enylhepta-1,6-diene?
The IUPAC name of 4-(isocyanomethyl)-4-prop-2-enylhepta-1,6-diene (CID 164754123) is 4-(isocyanomethyl)-4-prop-2-enylhepta-1,6-diene.
What is the SMILES notation for 4-(isocyanomethyl)-4-prop-2-enylhepta-1,6-diene?
The canonical SMILES for 4-(isocyanomethyl)-4-prop-2-enylhepta-1,6-diene is [C-]#[N+]CC(CC=C)(CC=C)CC=C.
What is the InChIKey of 4-(isocyanomethyl)-4-prop-2-enylhepta-1,6-diene?
The InChIKey is YOCVZCRGQZFXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-5-8-12(9-6-2,10-7-3)11-13-4/h5-7H,1-3,8-11H2.
What are the key properties of 4-(isocyanomethyl)-4-prop-2-enylhepta-1,6-diene?
4-(isocyanomethyl)-4-prop-2-enylhepta-1,6-diene has a molecular weight of 175.27 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanomethyl)-4-prop-2-enylhepta-1,6-diene is sourced from PubChem (CID 164754123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).