(NE)-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]hydroxylamine

C13H21NO — CID 5375267

IUPAC(NE)-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]hydroxylamine
SMILESCC1=C(/C=C/C(C)=N/O)C(C)(C)CCC1
InChIInChI=1S/C13H21NO/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14-15/h7-8,15H,5-6,9H2,1-4H3/b8-7+,14-11+
InChIKeyNXLBMDQTCMKAMF-DQBULIGTSA-N
MW207.32 g/mol
LogP3.92
Rot. Bonds2

About (NE)-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]hydroxylamine

(NE)-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]hydroxylamine (PubChem CID 5375267) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (NE)-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]hydroxylamine
PubChem CID5375267
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(NE)-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]hydroxylamine
SMILESCC1=C(/C=C/C(C)=N/O)C(C)(C)CCC1
InChIInChI=1S/C13H21NO/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14-15/h7-8,15H,5-6,9H2,1-4H3/b8-7+,14-11+
InChIKeyNXLBMDQTCMKAMF-DQBULIGTSA-N
XLogP3.92
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]hydroxylamine (CID 5375267) is (NE)-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]hydroxylamine is CC1=C(/C=C/C(C)=N/O)C(C)(C)CCC1.
What is the InChIKey of (NE)-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]hydroxylamine?
The InChIKey is NXLBMDQTCMKAMF-DQBULIGTSA-N. The full InChI is InChI=1S/C13H21NO/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14-15/h7-8,15H,5-6,9H2,1-4H3/b8-7+,14-11+.
What are the key properties of (NE)-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]hydroxylamine?
(NE)-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]hydroxylamine has a molecular weight of 207.32 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]hydroxylamine is sourced from PubChem (CID 5375267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).