(3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one

C17H26O2 — CID 86656473

IUPAC(3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one
SMILESC#CCCC[C@@H]1OC(=O)[C@H]1CCCCCCCC=C
InChIInChI=1S/C17H26O2/c1-3-5-7-8-9-10-12-13-15-16(19-17(15)18)14-11-6-4-2/h2-3,15-16H,1,5-14H2/t15-,16-/m0/s1
InChIKeyKQQIMGZXPCOHSQ-HOTGVXAUSA-N
MW262.39 g/mol
LogP4.25
Rot. Bonds11

About (3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one

(3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one (PubChem CID 86656473) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one
PubChem CID86656473
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one
SMILESC#CCCC[C@@H]1OC(=O)[C@H]1CCCCCCCC=C
InChIInChI=1S/C17H26O2/c1-3-5-7-8-9-10-12-13-15-16(19-17(15)18)14-11-6-4-2/h2-3,15-16H,1,5-14H2/t15-,16-/m0/s1
InChIKeyKQQIMGZXPCOHSQ-HOTGVXAUSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one?
The IUPAC name of (3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one (CID 86656473) is (3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one.
What is the SMILES notation for (3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one?
The canonical SMILES for (3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one is C#CCCC[C@@H]1OC(=O)[C@H]1CCCCCCCC=C.
What is the InChIKey of (3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one?
The InChIKey is KQQIMGZXPCOHSQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-5-7-8-9-10-12-13-15-16(19-17(15)18)14-11-6-4-2/h2-3,15-16H,1,5-14H2/t15-,16-/m0/s1.
What are the key properties of (3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one?
(3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one has a molecular weight of 262.39 g/mol, XLogP of 4.25, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-non-8-enyl-4-pent-4-ynyloxetan-2-one is sourced from PubChem (CID 86656473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).