(NE)-N-[3-(2,6,6-trimethylcyclohex-2-en-1-yl)propylidene]hydroxylamine

C12H21NO — CID 10535856

IUPAC(NE)-N-[3-(2,6,6-trimethylcyclohex-2-en-1-yl)propylidene]hydroxylamine
SMILESCC1=CCCC(C)(C)C1CC/C=N/O
InChIInChI=1S/C12H21NO/c1-10-6-4-8-12(2,3)11(10)7-5-9-13-14/h6,9,11,14H,4-5,7-8H2,1-3H3/b13-9+
InChIKeyPOJYCXFZAZMWCS-UKTHLTGXSA-N
MW195.31 g/mol
LogP3.61
Rot. Bonds3

About (NE)-N-[3-(2,6,6-trimethylcyclohex-2-en-1-yl)propylidene]hydroxylamine

(NE)-N-[3-(2,6,6-trimethylcyclohex-2-en-1-yl)propylidene]hydroxylamine (PubChem CID 10535856) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (NE)-N-[3-(2,6,6-trimethylcyclohex-2-en-1-yl)propylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-(2,6,6-trimethylcyclohex-2-en-1-yl)propylidene]hydroxylamine
PubChem CID10535856
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(NE)-N-[3-(2,6,6-trimethylcyclohex-2-en-1-yl)propylidene]hydroxylamine
SMILESCC1=CCCC(C)(C)C1CC/C=N/O
InChIInChI=1S/C12H21NO/c1-10-6-4-8-12(2,3)11(10)7-5-9-13-14/h6,9,11,14H,4-5,7-8H2,1-3H3/b13-9+
InChIKeyPOJYCXFZAZMWCS-UKTHLTGXSA-N
XLogP3.61
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-(2,6,6-trimethylcyclohex-2-en-1-yl)propylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-(2,6,6-trimethylcyclohex-2-en-1-yl)propylidene]hydroxylamine (CID 10535856) is (NE)-N-[3-(2,6,6-trimethylcyclohex-2-en-1-yl)propylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-(2,6,6-trimethylcyclohex-2-en-1-yl)propylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-(2,6,6-trimethylcyclohex-2-en-1-yl)propylidene]hydroxylamine is CC1=CCCC(C)(C)C1CC/C=N/O.
What is the InChIKey of (NE)-N-[3-(2,6,6-trimethylcyclohex-2-en-1-yl)propylidene]hydroxylamine?
The InChIKey is POJYCXFZAZMWCS-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H21NO/c1-10-6-4-8-12(2,3)11(10)7-5-9-13-14/h6,9,11,14H,4-5,7-8H2,1-3H3/b13-9+.
What are the key properties of (NE)-N-[3-(2,6,6-trimethylcyclohex-2-en-1-yl)propylidene]hydroxylamine?
(NE)-N-[3-(2,6,6-trimethylcyclohex-2-en-1-yl)propylidene]hydroxylamine has a molecular weight of 195.31 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-(2,6,6-trimethylcyclohex-2-en-1-yl)propylidene]hydroxylamine is sourced from PubChem (CID 10535856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).