(NE)-N-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]hydroxylamine

C18H27NO — CID 11242777

IUPAC(NE)-N-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]hydroxylamine
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=N/O)C(C)(C)CCC1
InChIInChI=1S/C18H27NO/c1-14(8-6-10-16(3)19-20)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12,20H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+,19-16+
InChIKeyBZRMPPLSXVTQBW-WXBXRRPLSA-N
MW273.42 g/mol
LogP5.42
Rot. Bonds4

About (NE)-N-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]hydroxylamine

(NE)-N-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]hydroxylamine (PubChem CID 11242777) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is (NE)-N-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]hydroxylamine
PubChem CID11242777
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name(NE)-N-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]hydroxylamine
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=N/O)C(C)(C)CCC1
InChIInChI=1S/C18H27NO/c1-14(8-6-10-16(3)19-20)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12,20H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+,19-16+
InChIKeyBZRMPPLSXVTQBW-WXBXRRPLSA-N
XLogP5.42
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.42
LogP ≤ 55.42
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]hydroxylamine (CID 11242777) is (NE)-N-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]hydroxylamine is CC1=C(/C=C/C(C)=C/C=C/C(C)=N/O)C(C)(C)CCC1.
What is the InChIKey of (NE)-N-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]hydroxylamine?
The InChIKey is BZRMPPLSXVTQBW-WXBXRRPLSA-N. The full InChI is InChI=1S/C18H27NO/c1-14(8-6-10-16(3)19-20)11-12-17-15(2)9-7-13-18(17,4)5/h6,8,10-12,20H,7,9,13H2,1-5H3/b10-6+,12-11+,14-8+,19-16+.
What are the key properties of (NE)-N-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]hydroxylamine?
(NE)-N-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]hydroxylamine has a molecular weight of 273.42 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3E,5E,7E)-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-2-ylidene]hydroxylamine is sourced from PubChem (CID 11242777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).