(3R,4S)-4-dec-9-enyl-3-methyloxetan-2-one

C14H24O2 — CID 71376426

IUPAC(3R,4S)-4-dec-9-enyl-3-methyloxetan-2-one
SMILESC=CCCCCCCCC[C@@H]1OC(=O)[C@@H]1C
InChIInChI=1S/C14H24O2/c1-3-4-5-6-7-8-9-10-11-13-12(2)14(15)16-13/h3,12-13H,1,4-11H2,2H3/t12-,13+/m1/s1
InChIKeySQBZVNBYBQUGNF-OLZOCXBDSA-N
MW224.34 g/mol
LogP3.85
Rot. Bonds9

About (3R,4S)-4-dec-9-enyl-3-methyloxetan-2-one

(3R,4S)-4-dec-9-enyl-3-methyloxetan-2-one (PubChem CID 71376426) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (3R,4S)-4-dec-9-enyl-3-methyloxetan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-dec-9-enyl-3-methyloxetan-2-one
PubChem CID71376426
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(3R,4S)-4-dec-9-enyl-3-methyloxetan-2-one
SMILESC=CCCCCCCCC[C@@H]1OC(=O)[C@@H]1C
InChIInChI=1S/C14H24O2/c1-3-4-5-6-7-8-9-10-11-13-12(2)14(15)16-13/h3,12-13H,1,4-11H2,2H3/t12-,13+/m1/s1
InChIKeySQBZVNBYBQUGNF-OLZOCXBDSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.85
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'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-dec-9-enyl-3-methyloxetan-2-one?
The IUPAC name of (3R,4S)-4-dec-9-enyl-3-methyloxetan-2-one (CID 71376426) is (3R,4S)-4-dec-9-enyl-3-methyloxetan-2-one.
What is the SMILES notation for (3R,4S)-4-dec-9-enyl-3-methyloxetan-2-one?
The canonical SMILES for (3R,4S)-4-dec-9-enyl-3-methyloxetan-2-one is C=CCCCCCCCC[C@@H]1OC(=O)[C@@H]1C.
What is the InChIKey of (3R,4S)-4-dec-9-enyl-3-methyloxetan-2-one?
The InChIKey is SQBZVNBYBQUGNF-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-4-5-6-7-8-9-10-11-13-12(2)14(15)16-13/h3,12-13H,1,4-11H2,2H3/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-4-dec-9-enyl-3-methyloxetan-2-one?
(3R,4S)-4-dec-9-enyl-3-methyloxetan-2-one has a molecular weight of 224.34 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-dec-9-enyl-3-methyloxetan-2-one is sourced from PubChem (CID 71376426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).