(2S,3S)-2-heptyl-3-(2-methylprop-1-enyl)oxirane

C13H24O — CID 154719631

IUPAC(2S,3S)-2-heptyl-3-(2-methylprop-1-enyl)oxirane
SMILESCCCCCCC[C@@H]1O[C@H]1C=C(C)C
InChIInChI=1S/C13H24O/c1-4-5-6-7-8-9-12-13(14-12)10-11(2)3/h10,12-13H,4-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyBTCJWORTJLORHT-STQMWFEESA-N
MW196.33 g/mol
LogP4.08
Rot. Bonds7

About (2S,3S)-2-heptyl-3-(2-methylprop-1-enyl)oxirane

(2S,3S)-2-heptyl-3-(2-methylprop-1-enyl)oxirane (PubChem CID 154719631) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (2S,3S)-2-heptyl-3-(2-methylprop-1-enyl)oxirane.

Molecular Properties

Compound Name(2S,3S)-2-heptyl-3-(2-methylprop-1-enyl)oxirane
PubChem CID154719631
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(2S,3S)-2-heptyl-3-(2-methylprop-1-enyl)oxirane
SMILESCCCCCCC[C@@H]1O[C@H]1C=C(C)C
InChIInChI=1S/C13H24O/c1-4-5-6-7-8-9-12-13(14-12)10-11(2)3/h10,12-13H,4-9H2,1-3H3/t12-,13-/m0/s1
InChIKeyBTCJWORTJLORHT-STQMWFEESA-N
XLogP4.08
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-heptyl-3-(2-methylprop-1-enyl)oxirane?
The IUPAC name of (2S,3S)-2-heptyl-3-(2-methylprop-1-enyl)oxirane (CID 154719631) is (2S,3S)-2-heptyl-3-(2-methylprop-1-enyl)oxirane.
What is the SMILES notation for (2S,3S)-2-heptyl-3-(2-methylprop-1-enyl)oxirane?
The canonical SMILES for (2S,3S)-2-heptyl-3-(2-methylprop-1-enyl)oxirane is CCCCCCC[C@@H]1O[C@H]1C=C(C)C.
What is the InChIKey of (2S,3S)-2-heptyl-3-(2-methylprop-1-enyl)oxirane?
The InChIKey is BTCJWORTJLORHT-STQMWFEESA-N. The full InChI is InChI=1S/C13H24O/c1-4-5-6-7-8-9-12-13(14-12)10-11(2)3/h10,12-13H,4-9H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (2S,3S)-2-heptyl-3-(2-methylprop-1-enyl)oxirane?
(2S,3S)-2-heptyl-3-(2-methylprop-1-enyl)oxirane has a molecular weight of 196.33 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-heptyl-3-(2-methylprop-1-enyl)oxirane is sourced from PubChem (CID 154719631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).