(2S,3S)-2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane

C13H20O — CID 11310054

IUPAC(2S,3S)-2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane
SMILESC#C/C(=C\[C@@H]1O[C@H]1C(C)C)CCCC
InChIInChI=1S/C13H20O/c1-5-7-8-11(6-2)9-12-13(14-12)10(3)4/h2,9-10,12-13H,5,7-8H2,1,3-4H3/b11-9+/t12-,13-/m0/s1
InChIKeyGRPMPPFWHQRYTI-WPPSVTIISA-N
MW192.30 g/mol
LogP3.16
Rot. Bonds5

About (2S,3S)-2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane

(2S,3S)-2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane (PubChem CID 11310054) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (2S,3S)-2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane.

Molecular Properties

Compound Name(2S,3S)-2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane
PubChem CID11310054
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(2S,3S)-2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane
SMILESC#C/C(=C\[C@@H]1O[C@H]1C(C)C)CCCC
InChIInChI=1S/C13H20O/c1-5-7-8-11(6-2)9-12-13(14-12)10(3)4/h2,9-10,12-13H,5,7-8H2,1,3-4H3/b11-9+/t12-,13-/m0/s1
InChIKeyGRPMPPFWHQRYTI-WPPSVTIISA-N
XLogP3.16
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane?
The IUPAC name of (2S,3S)-2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane (CID 11310054) is (2S,3S)-2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane.
What is the SMILES notation for (2S,3S)-2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane?
The canonical SMILES for (2S,3S)-2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane is C#C/C(=C\[C@@H]1O[C@H]1C(C)C)CCCC.
What is the InChIKey of (2S,3S)-2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane?
The InChIKey is GRPMPPFWHQRYTI-WPPSVTIISA-N. The full InChI is InChI=1S/C13H20O/c1-5-7-8-11(6-2)9-12-13(14-12)10(3)4/h2,9-10,12-13H,5,7-8H2,1,3-4H3/b11-9+/t12-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane?
(2S,3S)-2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane has a molecular weight of 192.30 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane is sourced from PubChem (CID 11310054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).