(2S)-2-[(E)-oct-2-en-6-yn-2-yl]oxirane

C10H14O — CID 87277332

IUPAC(2S)-2-[(E)-oct-2-en-6-yn-2-yl]oxirane
SMILESCC#CCC/C=C(\C)[C@H]1CO1
InChIInChI=1S/C10H14O/c1-3-4-5-6-7-9(2)10-8-11-10/h7,10H,5-6,8H2,1-2H3/b9-7+/t10-/m1/s1
InChIKeyBNFSNCLRZHHGKN-TTZKWOQHSA-N
MW150.22 g/mol
LogP2.13
Rot. Bonds3

About (2S)-2-[(E)-oct-2-en-6-yn-2-yl]oxirane

(2S)-2-[(E)-oct-2-en-6-yn-2-yl]oxirane (PubChem CID 87277332) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (2S)-2-[(E)-oct-2-en-6-yn-2-yl]oxirane.

Molecular Properties

Compound Name(2S)-2-[(E)-oct-2-en-6-yn-2-yl]oxirane
PubChem CID87277332
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(2S)-2-[(E)-oct-2-en-6-yn-2-yl]oxirane
SMILESCC#CCC/C=C(\C)[C@H]1CO1
InChIInChI=1S/C10H14O/c1-3-4-5-6-7-9(2)10-8-11-10/h7,10H,5-6,8H2,1-2H3/b9-7+/t10-/m1/s1
InChIKeyBNFSNCLRZHHGKN-TTZKWOQHSA-N
XLogP2.13
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.13
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane
CID 73354150
Ponticaepoxide
CID 157010040
(2R)-2-[(1E,9E)-undeca-1,9-dien-3,5,7-triynyl]oxirane
CID 163031254
1,2-Epoxy-3-tridecene-5,7,9,11-tetrayne
CID 129684617
(2R)-2-[(E)-undec-1-en-3,5,7,9-tetraynyl]oxirane
CID 163000767
2-[(E)-oct-1-en-3-ynyl]oxirane
CID 5324175
(E)-2-(2,6-dimethylhepta-1,5-dien-1-yl)oxirane
CID 87569587
(2R,3S)-2-ethenyl-3-non-1-en-3,5,7-triynyloxirane
CID 163102684
2-Ethenyl-3-(non-1-ene-3,5,7-triyn-1-yl)oxirane
CID 71360874
(3R)-2-ethynyl-3-[(E)-pent-1-enyl]oxirane
CID 101161138
lithium (2S)-2-ethynyl-4-methyl-3,6-dihydro-2H-pyran
CID 134832537
3-ethynyl-2,2-bis[(E)-prop-1-enyl]oxirane
CID 134992626

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-oct-2-en-6-yn-2-yl]oxirane?
The IUPAC name of (2S)-2-[(E)-oct-2-en-6-yn-2-yl]oxirane (CID 87277332) is (2S)-2-[(E)-oct-2-en-6-yn-2-yl]oxirane.
What is the SMILES notation for (2S)-2-[(E)-oct-2-en-6-yn-2-yl]oxirane?
The canonical SMILES for (2S)-2-[(E)-oct-2-en-6-yn-2-yl]oxirane is CC#CCC/C=C(\C)[C@H]1CO1.
What is the InChIKey of (2S)-2-[(E)-oct-2-en-6-yn-2-yl]oxirane?
The InChIKey is BNFSNCLRZHHGKN-TTZKWOQHSA-N. The full InChI is InChI=1S/C10H14O/c1-3-4-5-6-7-9(2)10-8-11-10/h7,10H,5-6,8H2,1-2H3/b9-7+/t10-/m1/s1.
What are the key properties of (2S)-2-[(E)-oct-2-en-6-yn-2-yl]oxirane?
(2S)-2-[(E)-oct-2-en-6-yn-2-yl]oxirane has a molecular weight of 150.22 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-oct-2-en-6-yn-2-yl]oxirane is sourced from PubChem (CID 87277332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).