cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one

C14H23NO2 — CID 175352787

IUPACcyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one
SMILESC=C.C=C.CC1=CC(=O)CC(C)(C)C1.N#CO
InChIInChI=1S/C9H14O.2C2H4.CHNO/c1-7-4-8(10)6-9(2,3)5-7;2*1-2;2-1-3/h4H,5-6H2,1-3H3;2*1-2H2;3H
InChIKeyXCTVMGRHDLRQSW-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.77
Rot. Bonds

About cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one

cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 175352787) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Namecyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID175352787
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Namecyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one
SMILESC=C.C=C.CC1=CC(=O)CC(C)(C)C1.N#CO
InChIInChI=1S/C9H14O.2C2H4.CHNO/c1-7-4-8(10)6-9(2,3)5-7;2*1-2;2-1-3/h4H,5-6H2,1-3H3;2*1-2H2;3H
InChIKeyXCTVMGRHDLRQSW-UHFFFAOYSA-N
XLogP3.77
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 146255597
copper;3,5,5-trimethylcyclohex-2-en-1-one
CID 159197874
CID 70522560
CID 70522560
bis(propan-2-one);3,5,5-trimethylcyclohex-2-en-1-one
CID 19899303
sodium;3,5,5-trimethylcyclohex-2-en-1-one;hydroxide
CID 70498993
3,5,5-trimethylcyclohex-2-en-1-one;urea
CID 21282221
bis(1,1-dimethylurea);3,5,5-trimethylcyclohex-2-en-1-one
CID 126674135
azane;carboxy hydrogen carbonate;3,5,5-trimethylcyclohex-2-en-1-one
CID 175534029
hexanedioic acid;3,5,5-trimethylcyclohex-2-en-1-one
CID 157499044
bis(3,5,5-trimethylcyclohex-2-en-1-one);bis(3,5,5-trimethylcyclohex-3-en-1-one)
CID 159666803
methyl prop-2-enoate;3,5,5-trimethylcyclohex-2-en-1-one
CID 174580204
bis(prop-2-enylcarbamic acid);3,5,5-trimethylcyclohex-2-en-1-one
CID 175928809

Frequently Asked Questions

What is the IUPAC name of cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one (CID 175352787) is cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one is C=C.C=C.CC1=CC(=O)CC(C)(C)C1.N#CO.
What is the InChIKey of cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is XCTVMGRHDLRQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.2C2H4.CHNO/c1-7-4-8(10)6-9(2,3)5-7;2*1-2;2-1-3/h4H,5-6H2,1-3H3;2*1-2H2;3H.
What are the key properties of cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one?
cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 237.34 g/mol, XLogP of 3.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanic acid;ethene;3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 175352787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).