(2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene

C9H13NO — CID 59408867

IUPAC(2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene
SMILESC/C=C(C)/C(C)=C(/C)N=C=O
InChIInChI=1S/C9H13NO/c1-5-7(2)8(3)9(4)10-6-11/h5H,1-4H3/b7-5+,9-8-
InChIKeySHYTWIBEQJBCLI-WGKMIZOUSA-N
MW151.21 g/mol
LogP2.58
Rot. Bonds2

About (2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene

(2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene (PubChem CID 59408867) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene.

Molecular Properties

Compound Name(2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene
PubChem CID59408867
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene
SMILESC/C=C(C)/C(C)=C(/C)N=C=O
InChIInChI=1S/C9H13NO/c1-5-7(2)8(3)9(4)10-6-11/h5H,1-4H3/b7-5+,9-8-
InChIKeySHYTWIBEQJBCLI-WGKMIZOUSA-N
XLogP2.58
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.58
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene?
The IUPAC name of (2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene (CID 59408867) is (2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene.
What is the SMILES notation for (2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene?
The canonical SMILES for (2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene is C/C=C(C)/C(C)=C(/C)N=C=O.
What is the InChIKey of (2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene?
The InChIKey is SHYTWIBEQJBCLI-WGKMIZOUSA-N. The full InChI is InChI=1S/C9H13NO/c1-5-7(2)8(3)9(4)10-6-11/h5H,1-4H3/b7-5+,9-8-.
What are the key properties of (2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene?
(2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene has a molecular weight of 151.21 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-isocyanato-3,4-dimethylhexa-2,4-diene is sourced from PubChem (CID 59408867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).