isocyanic acid;3,5,5-trimethylhexa-1,3-diene

C10H17NO — CID 175281582

IUPACisocyanic acid;3,5,5-trimethylhexa-1,3-diene
SMILESC=CC(C)=CC(C)(C)C.N=C=O
InChIInChI=1S/C9H16.CHNO/c1-6-8(2)7-9(3,4)5;2-1-3/h6-7H,1H2,2-5H3;2H
InChIKeyJWOXMQNRSXSENY-UHFFFAOYSA-N
MW167.25 g/mol
LogP3.07
Rot. Bonds1

About isocyanic acid;3,5,5-trimethylhexa-1,3-diene

isocyanic acid;3,5,5-trimethylhexa-1,3-diene (PubChem CID 175281582) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is isocyanic acid;3,5,5-trimethylhexa-1,3-diene.

Molecular Properties

Compound Nameisocyanic acid;3,5,5-trimethylhexa-1,3-diene
PubChem CID175281582
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Nameisocyanic acid;3,5,5-trimethylhexa-1,3-diene
SMILESC=CC(C)=CC(C)(C)C.N=C=O
InChIInChI=1S/C9H16.CHNO/c1-6-8(2)7-9(3,4)5;2-1-3/h6-7H,1H2,2-5H3;2H
InChIKeyJWOXMQNRSXSENY-UHFFFAOYSA-N
XLogP3.07
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
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 isocyanic acid;3,5,5-trimethylhexa-1,3-diene?
The IUPAC name of isocyanic acid;3,5,5-trimethylhexa-1,3-diene (CID 175281582) is isocyanic acid;3,5,5-trimethylhexa-1,3-diene.
What is the SMILES notation for isocyanic acid;3,5,5-trimethylhexa-1,3-diene?
The canonical SMILES for isocyanic acid;3,5,5-trimethylhexa-1,3-diene is C=CC(C)=CC(C)(C)C.N=C=O.
What is the InChIKey of isocyanic acid;3,5,5-trimethylhexa-1,3-diene?
The InChIKey is JWOXMQNRSXSENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.CHNO/c1-6-8(2)7-9(3,4)5;2-1-3/h6-7H,1H2,2-5H3;2H.
What are the key properties of isocyanic acid;3,5,5-trimethylhexa-1,3-diene?
isocyanic acid;3,5,5-trimethylhexa-1,3-diene has a molecular weight of 167.25 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;3,5,5-trimethylhexa-1,3-diene is sourced from PubChem (CID 175281582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).