(E,2S)-4-[(2S,3S)-3-methyloxiran-2-yl]hept-3-en-2-ol

C10H18O2 — CID 11137560

IUPAC(E,2S)-4-[(2S,3S)-3-methyloxiran-2-yl]hept-3-en-2-ol
SMILESCCC/C(=C\[C@H](C)O)[C@@H]1O[C@H]1C
InChIInChI=1S/C10H18O2/c1-4-5-9(6-7(2)11)10-8(3)12-10/h6-8,10-11H,4-5H2,1-3H3/b9-6+/t7-,8-,10+/m0/s1
InChIKeyXARUSBRNZIIJCG-HKOJIXPYSA-N
MW170.25 g/mol
LogP1.88
Rot. Bonds4

About (E,2S)-4-[(2S,3S)-3-methyloxiran-2-yl]hept-3-en-2-ol

(E,2S)-4-[(2S,3S)-3-methyloxiran-2-yl]hept-3-en-2-ol (PubChem CID 11137560) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (E,2S)-4-[(2S,3S)-3-methyloxiran-2-yl]hept-3-en-2-ol.

Molecular Properties

Compound Name(E,2S)-4-[(2S,3S)-3-methyloxiran-2-yl]hept-3-en-2-ol
PubChem CID11137560
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(E,2S)-4-[(2S,3S)-3-methyloxiran-2-yl]hept-3-en-2-ol
SMILESCCC/C(=C\[C@H](C)O)[C@@H]1O[C@H]1C
InChIInChI=1S/C10H18O2/c1-4-5-9(6-7(2)11)10-8(3)12-10/h6-8,10-11H,4-5H2,1-3H3/b9-6+/t7-,8-,10+/m0/s1
InChIKeyXARUSBRNZIIJCG-HKOJIXPYSA-N
XLogP1.88
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (E,2S)-4-[(2S,3S)-3-methyloxiran-2-yl]hept-3-en-2-ol?
The IUPAC name of (E,2S)-4-[(2S,3S)-3-methyloxiran-2-yl]hept-3-en-2-ol (CID 11137560) is (E,2S)-4-[(2S,3S)-3-methyloxiran-2-yl]hept-3-en-2-ol.
What is the SMILES notation for (E,2S)-4-[(2S,3S)-3-methyloxiran-2-yl]hept-3-en-2-ol?
The canonical SMILES for (E,2S)-4-[(2S,3S)-3-methyloxiran-2-yl]hept-3-en-2-ol is CCC/C(=C\[C@H](C)O)[C@@H]1O[C@H]1C.
What is the InChIKey of (E,2S)-4-[(2S,3S)-3-methyloxiran-2-yl]hept-3-en-2-ol?
The InChIKey is XARUSBRNZIIJCG-HKOJIXPYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-5-9(6-7(2)11)10-8(3)12-10/h6-8,10-11H,4-5H2,1-3H3/b9-6+/t7-,8-,10+/m0/s1.
What are the key properties of (E,2S)-4-[(2S,3S)-3-methyloxiran-2-yl]hept-3-en-2-ol?
(E,2S)-4-[(2S,3S)-3-methyloxiran-2-yl]hept-3-en-2-ol has a molecular weight of 170.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-4-[(2S,3S)-3-methyloxiran-2-yl]hept-3-en-2-ol is sourced from PubChem (CID 11137560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).