(2S,3S,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine

C15H19ClO — CID 101219686

IUPAC(2S,3S,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine
SMILESC#C/C=C/C[C@@H]1O[C@@H](CC)/C=C\C=C/C[C@@H]1Cl
InChIInChI=1S/C15H19ClO/c1-3-5-7-12-15-14(16)11-9-6-8-10-13(4-2)17-15/h1,5-10,13-15H,4,11-12H2,2H3/b7-5+,9-6-,10-8-/t13-,14-,15-/m0/s1
InChIKeySMJVVUACAPVPDN-PIOZWJHYSA-N
MW250.77 g/mol
LogP3.85
Rot. Bonds3

About (2S,3S,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine

(2S,3S,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine (PubChem CID 101219686) has the molecular formula C15H19ClO and a molecular weight of 250.77 g/mol. Its IUPAC name is (2S,3S,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine.

Molecular Properties

Compound Name(2S,3S,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine
PubChem CID101219686
Molecular FormulaC15H19ClO
Molecular Weight250.77 g/mol
Exact Mass250.11
IUPAC Name(2S,3S,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine
SMILESC#C/C=C/C[C@@H]1O[C@@H](CC)/C=C\C=C/C[C@@H]1Cl
InChIInChI=1S/C15H19ClO/c1-3-5-7-12-15-14(16)11-9-6-8-10-13(4-2)17-15/h1,5-10,13-15H,4,11-12H2,2H3/b7-5+,9-6-,10-8-/t13-,14-,15-/m0/s1
InChIKeySMJVVUACAPVPDN-PIOZWJHYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine?
The IUPAC name of (2S,3S,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine (CID 101219686) is (2S,3S,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine.
What is the SMILES notation for (2S,3S,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine?
The canonical SMILES for (2S,3S,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine is C#C/C=C/C[C@@H]1O[C@@H](CC)/C=C\C=C/C[C@@H]1Cl.
What is the InChIKey of (2S,3S,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine?
The InChIKey is SMJVVUACAPVPDN-PIOZWJHYSA-N. The full InChI is InChI=1S/C15H19ClO/c1-3-5-7-12-15-14(16)11-9-6-8-10-13(4-2)17-15/h1,5-10,13-15H,4,11-12H2,2H3/b7-5+,9-6-,10-8-/t13-,14-,15-/m0/s1.
What are the key properties of (2S,3S,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine?
(2S,3S,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine has a molecular weight of 250.77 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5Z,7Z,9S)-3-chloro-9-ethyl-2-[(E)-pent-2-en-4-ynyl]-2,3,4,9-tetrahydrooxonine is sourced from PubChem (CID 101219686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).