(2R,3S)-4-ethenylidene-3-methyl-2-pentyloxolan-3-amine

C12H21NO — CID 15527391

IUPAC(2R,3S)-4-ethenylidene-3-methyl-2-pentyloxolan-3-amine
SMILESC=C=C1CO[C@H](CCCCC)[C@@]1(C)N
InChIInChI=1S/C12H21NO/c1-4-6-7-8-11-12(3,13)10(5-2)9-14-11/h11H,2,4,6-9,13H2,1,3H3/t11-,12+/m1/s1
InChIKeyDFCOSMMRBJXDHY-NEPJUHHUSA-N
MW195.31 g/mol
LogP2.39
Rot. Bonds4

About (2R,3S)-4-ethenylidene-3-methyl-2-pentyloxolan-3-amine

(2R,3S)-4-ethenylidene-3-methyl-2-pentyloxolan-3-amine (PubChem CID 15527391) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (2R,3S)-4-ethenylidene-3-methyl-2-pentyloxolan-3-amine.

Molecular Properties

Compound Name(2R,3S)-4-ethenylidene-3-methyl-2-pentyloxolan-3-amine
PubChem CID15527391
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(2R,3S)-4-ethenylidene-3-methyl-2-pentyloxolan-3-amine
SMILESC=C=C1CO[C@H](CCCCC)[C@@]1(C)N
InChIInChI=1S/C12H21NO/c1-4-6-7-8-11-12(3,13)10(5-2)9-14-11/h11H,2,4,6-9,13H2,1,3H3/t11-,12+/m1/s1
InChIKeyDFCOSMMRBJXDHY-NEPJUHHUSA-N
XLogP2.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
2,5-dioctyl-1,4-dioxaspiro[2.2]pentane
CID 22957637
2-pentyl-1,4-dioxaspiro[2.2]pentane
CID 56981326
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
1-butyl-2-ethenylidenecyclopropane
CID 123771131
(2R,4S,6S)-4-hexyl-2,5,5,6-tetramethyl-1,3-dioxane
CID 10609425
(2R)-2-pentyloxirane
CID 11147691
3-hexadecyloxirane-2,2-diol
CID 18949694
3-butyl-2-fluorooxiran-2-amine
CID 163216689
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
ethene;2-hexadecyloxirane
CID 174880180

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-ethenylidene-3-methyl-2-pentyloxolan-3-amine?
The IUPAC name of (2R,3S)-4-ethenylidene-3-methyl-2-pentyloxolan-3-amine (CID 15527391) is (2R,3S)-4-ethenylidene-3-methyl-2-pentyloxolan-3-amine.
What is the SMILES notation for (2R,3S)-4-ethenylidene-3-methyl-2-pentyloxolan-3-amine?
The canonical SMILES for (2R,3S)-4-ethenylidene-3-methyl-2-pentyloxolan-3-amine is C=C=C1CO[C@H](CCCCC)[C@@]1(C)N.
What is the InChIKey of (2R,3S)-4-ethenylidene-3-methyl-2-pentyloxolan-3-amine?
The InChIKey is DFCOSMMRBJXDHY-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-6-7-8-11-12(3,13)10(5-2)9-14-11/h11H,2,4,6-9,13H2,1,3H3/t11-,12+/m1/s1.
What are the key properties of (2R,3S)-4-ethenylidene-3-methyl-2-pentyloxolan-3-amine?
(2R,3S)-4-ethenylidene-3-methyl-2-pentyloxolan-3-amine has a molecular weight of 195.31 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-ethenylidene-3-methyl-2-pentyloxolan-3-amine is sourced from PubChem (CID 15527391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).