3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethyl-6-nitrosocyclohex-2-en-1-one

C15H21NO3 — CID 134547398

IUPAC3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethyl-6-nitrosocyclohex-2-en-1-one
SMILESC=CC(C)(O)/C=C/C1=C(C)C(=O)C(N=O)CC1(C)C
InChIInChI=1S/C15H21NO3/c1-6-15(5,18)8-7-11-10(2)13(17)12(16-19)9-14(11,3)4/h6-8,12,18H,1,9H2,2-5H3/b8-7+
InChIKeySIIPCEJDPDCGAJ-BQYQJAHWSA-N
MW263.34 g/mol
LogP2.93
Rot. Bonds4

About 3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethyl-6-nitrosocyclohex-2-en-1-one

3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethyl-6-nitrosocyclohex-2-en-1-one (PubChem CID 134547398) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethyl-6-nitrosocyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethyl-6-nitrosocyclohex-2-en-1-one
PubChem CID134547398
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethyl-6-nitrosocyclohex-2-en-1-one
SMILESC=CC(C)(O)/C=C/C1=C(C)C(=O)C(N=O)CC1(C)C
InChIInChI=1S/C15H21NO3/c1-6-15(5,18)8-7-11-10(2)13(17)12(16-19)9-14(11,3)4/h6-8,12,18H,1,9H2,2-5H3/b8-7+
InChIKeySIIPCEJDPDCGAJ-BQYQJAHWSA-N
XLogP2.93
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethyl-6-nitrosocyclohex-2-en-1-one?
The IUPAC name of 3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethyl-6-nitrosocyclohex-2-en-1-one (CID 134547398) is 3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethyl-6-nitrosocyclohex-2-en-1-one.
What is the SMILES notation for 3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethyl-6-nitrosocyclohex-2-en-1-one?
The canonical SMILES for 3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethyl-6-nitrosocyclohex-2-en-1-one is C=CC(C)(O)/C=C/C1=C(C)C(=O)C(N=O)CC1(C)C.
What is the InChIKey of 3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethyl-6-nitrosocyclohex-2-en-1-one?
The InChIKey is SIIPCEJDPDCGAJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H21NO3/c1-6-15(5,18)8-7-11-10(2)13(17)12(16-19)9-14(11,3)4/h6-8,12,18H,1,9H2,2-5H3/b8-7+.
What are the key properties of 3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethyl-6-nitrosocyclohex-2-en-1-one?
3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethyl-6-nitrosocyclohex-2-en-1-one has a molecular weight of 263.34 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethyl-6-nitrosocyclohex-2-en-1-one is sourced from PubChem (CID 134547398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).