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

C13H20O — CID 101361838

IUPAC2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane
SMILESC#C/C(=C\C1OC1C(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+
InChIKeyGRPMPPFWHQRYTI-PKNBQFBNSA-N
MW192.30 g/mol
LogP3.16
Rot. Bonds5

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

2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane (PubChem CID 101361838) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane.

Molecular Properties

Compound Name2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane
PubChem CID101361838
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane
SMILESC#C/C(=C\C1OC1C(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+
InChIKeyGRPMPPFWHQRYTI-PKNBQFBNSA-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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Related Compounds

2-Isopropyl-4-methyl-3,6-dihydro-2h-pyran
CID 12283089
(2R)-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran
CID 57660023
2-Methyl-3-(2-methylprop-1-enyl)-2-(2-methylpropyl)oxirane
CID 57723907
2-(2-Methylprop-1-enyl)-3-(2-methylpropyl)oxirane
CID 57723909
(2S)-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran
CID 59119523
2-[(Z,3S)-3-methylhex-1-enyl]-3-[(Z)-3-methylpent-3-enyl]oxirane
CID 88895441
2-[(Z)-3-methylhex-1-enyl]-3-[(Z)-3-methylpent-3-enyl]oxirane
CID 89103277
methane;(2S)-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyran
CID 158735621
(2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane
CID 11183922
(2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane
CID 11195373
3-[(Z)-2-ethynyloct-1-enyl]-2,2-dimethyloxirane
CID 11229521
(2S,3S)-2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane
CID 11310054

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane?
The IUPAC name of 2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane (CID 101361838) is 2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane.
What is the SMILES notation for 2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane?
The canonical SMILES for 2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane is C#C/C(=C\C1OC1C(C)C)CCCC.
What is the InChIKey of 2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane?
The InChIKey is GRPMPPFWHQRYTI-PKNBQFBNSA-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+.
What are the key properties of 2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane?
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 2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane is sourced from PubChem (CID 101361838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).