(4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane

C13H23NO3 — CID 102328999

IUPAC(4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane
SMILESC=C1C(C)(C)O[C@@H](CCCCC)[C@]1(C)[N+](=O)[O-]
InChIInChI=1S/C13H23NO3/c1-6-7-8-9-11-13(5,14(15)16)10(2)12(3,4)17-11/h11H,2,6-9H2,1,3-5H3/t11-,13+/m0/s1
InChIKeyGSNIJQWVVFIXNP-WCQYABFASA-N
MW241.33 g/mol
LogP3.34
Rot. Bonds5

About (4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane

(4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane (PubChem CID 102328999) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane.

Molecular Properties

Compound Name(4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane
PubChem CID102328999
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane
SMILESC=C1C(C)(C)O[C@@H](CCCCC)[C@]1(C)[N+](=O)[O-]
InChIInChI=1S/C13H23NO3/c1-6-7-8-9-11-13(5,14(15)16)10(2)12(3,4)17-11/h11H,2,6-9H2,1,3-5H3/t11-,13+/m0/s1
InChIKeyGSNIJQWVVFIXNP-WCQYABFASA-N
XLogP3.34
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-heptyl-2-methyloxiran-2-amine
CID 74220849
(3-hexyl-2-methyloxiran-2-yl)methanol
CID 86024137
[(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate
CID 177386746
2,5-dioctyl-1,4-dioxaspiro[2.2]pentane
CID 22957637
3-hexadecyloxirane-2,2-diol
CID 18949694
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
2-pentyl-1,4-dioxaspiro[2.2]pentane
CID 56981326
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
2-hydroxy-3-nonyloxirane-2-carboxylic acid
CID 141294502
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
CID 14238905
(2R,3S)-4-ethenylidene-3-methyl-2-pentyloxolan-3-amine
CID 15527391

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane?
The IUPAC name of (4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane (CID 102328999) is (4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane.
What is the SMILES notation for (4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane?
The canonical SMILES for (4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane is C=C1C(C)(C)O[C@@H](CCCCC)[C@]1(C)[N+](=O)[O-].
What is the InChIKey of (4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane?
The InChIKey is GSNIJQWVVFIXNP-WCQYABFASA-N. The full InChI is InChI=1S/C13H23NO3/c1-6-7-8-9-11-13(5,14(15)16)10(2)12(3,4)17-11/h11H,2,6-9H2,1,3-5H3/t11-,13+/m0/s1.
What are the key properties of (4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane?
(4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane has a molecular weight of 241.33 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane is sourced from PubChem (CID 102328999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).