(2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane

C15H24O — CID 11195373

IUPAC(2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane
SMILESC#C/C(=C\[C@@H]1O[C@@]1(C)CC)CCCCCC
InChIInChI=1S/C15H24O/c1-5-8-9-10-11-13(6-2)12-14-15(4,7-3)16-14/h2,12,14H,5,7-11H2,1,3-4H3/b13-12+/t14-,15-/m0/s1
InChIKeyVDZPUXCRKSPERH-SWBCYVRMSA-N
MW220.36 g/mol
LogP4.08
Rot. Bonds7

About (2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane

(2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane (PubChem CID 11195373) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane
PubChem CID11195373
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane
SMILESC#C/C(=C\[C@@H]1O[C@@]1(C)CC)CCCCCC
InChIInChI=1S/C15H24O/c1-5-8-9-10-11-13(6-2)12-14-15(4,7-3)16-14/h2,12,14H,5,7-11H2,1,3-4H3/b13-12+/t14-,15-/m0/s1
InChIKeyVDZPUXCRKSPERH-SWBCYVRMSA-N
XLogP4.08
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane with MolForge

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Related Compounds

2-Butyl-2-ethynyl-3-prop-1-en-2-yloxirane
CID 134895785
3-[(3E,7E)-3,7-dimethyl-9-prop-2-ynoxynona-3,7-dienyl]-2-ethyl-2-methyloxirane
CID 21532450
3-(3,7-Dimethyl-9-prop-2-ynoxynona-3,7-dienyl)-2-ethyl-2-methyloxirane
CID 53711193
(2S,3S)-2-butyl-3-[(Z)-2-ethynyloct-1-enyl]oxirane
CID 11183922
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
Cyclopentene, 5-(3-butynyl)-1-methyl-5-(2-propenyloxy)-
CID 45091432
2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane
CID 45095375
6-But-3-ynyl-1-methyl-6-prop-2-enoxycyclohexene
CID 45096940
5-But-3-ynyl-1-methyl-5-(3-methylbut-2-enoxy)cyclopentene
CID 101348477
2-[(Z)-2-ethynylhex-1-enyl]-3-propan-2-yloxirane
CID 101361838

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane?
The IUPAC name of (2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane (CID 11195373) is (2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane.
What is the SMILES notation for (2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane?
The canonical SMILES for (2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane is C#C/C(=C\[C@@H]1O[C@@]1(C)CC)CCCCCC.
What is the InChIKey of (2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane?
The InChIKey is VDZPUXCRKSPERH-SWBCYVRMSA-N. The full InChI is InChI=1S/C15H24O/c1-5-8-9-10-11-13(6-2)12-14-15(4,7-3)16-14/h2,12,14H,5,7-11H2,1,3-4H3/b13-12+/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane?
(2S,3S)-2-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane has a molecular weight of 220.36 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-ethyl-3-[(Z)-2-ethynyloct-1-enyl]-2-methyloxirane is sourced from PubChem (CID 11195373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).