4,6,6-trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol

C17H21NO3 — CID 10517398

IUPAC4,6,6-trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol
SMILESC=C1C=C(C)CC(C)(C)C1(O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21NO3/c1-12-9-13(2)17(19,16(3,4)10-12)11-14-5-7-15(8-6-14)18(20)21/h5-9,19H,2,10-11H2,1,3-4H3
InChIKeyURMJZNZDTMFUKD-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.80
Rot. Bonds3

About 4,6,6-trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol

4,6,6-trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol (PubChem CID 10517398) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4,6,6-trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name4,6,6-trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol
PubChem CID10517398
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4,6,6-trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol
SMILESC=C1C=C(C)CC(C)(C)C1(O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21NO3/c1-12-9-13(2)17(19,16(3,4)10-12)11-14-5-7-15(8-6-14)18(20)21/h5-9,19H,2,10-11H2,1,3-4H3
InChIKeyURMJZNZDTMFUKD-UHFFFAOYSA-N
XLogP3.80
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 4,6,6-trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol?
The IUPAC name of 4,6,6-trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol (CID 10517398) is 4,6,6-trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol.
What is the SMILES notation for 4,6,6-trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol?
The canonical SMILES for 4,6,6-trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol is C=C1C=C(C)CC(C)(C)C1(O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4,6,6-trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol?
The InChIKey is URMJZNZDTMFUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-9-13(2)17(19,16(3,4)10-12)11-14-5-7-15(8-6-14)18(20)21/h5-9,19H,2,10-11H2,1,3-4H3.
What are the key properties of 4,6,6-trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol?
4,6,6-trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol has a molecular weight of 287.36 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol is sourced from PubChem (CID 10517398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).