(3E,5Z)-9-isocyanato-2,2,3,9-tetramethyl-7-methylidenedeca-3,5-diene

C16H25NO — CID 148711602

IUPAC(3E,5Z)-9-isocyanato-2,2,3,9-tetramethyl-7-methylidenedeca-3,5-diene
SMILESC=C(/C=C\C=C(/C)C(C)(C)C)CC(C)(C)N=C=O
InChIInChI=1S/C16H25NO/c1-13(11-16(6,7)17-12-18)9-8-10-14(2)15(3,4)5/h8-10H,1,11H2,2-7H3/b9-8-,14-10+
InChIKeyNXIJVLSRACSPCL-MYSCJDEHSA-N
MW247.38 g/mol
LogP4.60
Rot. Bonds5

About (3E,5Z)-9-isocyanato-2,2,3,9-tetramethyl-7-methylidenedeca-3,5-diene

(3E,5Z)-9-isocyanato-2,2,3,9-tetramethyl-7-methylidenedeca-3,5-diene (PubChem CID 148711602) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (3E,5Z)-9-isocyanato-2,2,3,9-tetramethyl-7-methylidenedeca-3,5-diene.

Molecular Properties

Compound Name(3E,5Z)-9-isocyanato-2,2,3,9-tetramethyl-7-methylidenedeca-3,5-diene
PubChem CID148711602
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(3E,5Z)-9-isocyanato-2,2,3,9-tetramethyl-7-methylidenedeca-3,5-diene
SMILESC=C(/C=C\C=C(/C)C(C)(C)C)CC(C)(C)N=C=O
InChIInChI=1S/C16H25NO/c1-13(11-16(6,7)17-12-18)9-8-10-14(2)15(3,4)5/h8-10H,1,11H2,2-7H3/b9-8-,14-10+
InChIKeyNXIJVLSRACSPCL-MYSCJDEHSA-N
XLogP4.60
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.60
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 (3E,5Z)-9-isocyanato-2,2,3,9-tetramethyl-7-methylidenedeca-3,5-diene?
The IUPAC name of (3E,5Z)-9-isocyanato-2,2,3,9-tetramethyl-7-methylidenedeca-3,5-diene (CID 148711602) is (3E,5Z)-9-isocyanato-2,2,3,9-tetramethyl-7-methylidenedeca-3,5-diene.
What is the SMILES notation for (3E,5Z)-9-isocyanato-2,2,3,9-tetramethyl-7-methylidenedeca-3,5-diene?
The canonical SMILES for (3E,5Z)-9-isocyanato-2,2,3,9-tetramethyl-7-methylidenedeca-3,5-diene is C=C(/C=C\C=C(/C)C(C)(C)C)CC(C)(C)N=C=O.
What is the InChIKey of (3E,5Z)-9-isocyanato-2,2,3,9-tetramethyl-7-methylidenedeca-3,5-diene?
The InChIKey is NXIJVLSRACSPCL-MYSCJDEHSA-N. The full InChI is InChI=1S/C16H25NO/c1-13(11-16(6,7)17-12-18)9-8-10-14(2)15(3,4)5/h8-10H,1,11H2,2-7H3/b9-8-,14-10+.
What are the key properties of (3E,5Z)-9-isocyanato-2,2,3,9-tetramethyl-7-methylidenedeca-3,5-diene?
(3E,5Z)-9-isocyanato-2,2,3,9-tetramethyl-7-methylidenedeca-3,5-diene has a molecular weight of 247.38 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-9-isocyanato-2,2,3,9-tetramethyl-7-methylidenedeca-3,5-diene is sourced from PubChem (CID 148711602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).