(3R,5S)-5-(methoxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one

C24H40O3 — CID 54589747

IUPAC(3R,5S)-5-(methoxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one
SMILESC=CCCCCCCC#CCCCCCCCC[C@@H]1C[C@@H](COC)OC1=O
InChIInChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(21-26-2)27-24(22)25/h3,22-23H,1,4-9,12-21H2,2H3/t22-,23+/m1/s1
InChIKeyUQGDJLWBQWNNEY-PKTZIBPZSA-N
MW376.58 g/mol
LogP6.22
Rot. Bonds16

About (3R,5S)-5-(methoxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one

(3R,5S)-5-(methoxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one (PubChem CID 54589747) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is (3R,5S)-5-(methoxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(methoxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one
PubChem CID54589747
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name(3R,5S)-5-(methoxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one
SMILESC=CCCCCCCC#CCCCCCCCC[C@@H]1C[C@@H](COC)OC1=O
InChIInChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(21-26-2)27-24(22)25/h3,22-23H,1,4-9,12-21H2,2H3/t22-,23+/m1/s1
InChIKeyUQGDJLWBQWNNEY-PKTZIBPZSA-N
XLogP6.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(methoxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one?
The IUPAC name of (3R,5S)-5-(methoxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one (CID 54589747) is (3R,5S)-5-(methoxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one.
What is the SMILES notation for (3R,5S)-5-(methoxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one?
The canonical SMILES for (3R,5S)-5-(methoxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one is C=CCCCCCCC#CCCCCCCCC[C@@H]1C[C@@H](COC)OC1=O.
What is the InChIKey of (3R,5S)-5-(methoxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one?
The InChIKey is UQGDJLWBQWNNEY-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(21-26-2)27-24(22)25/h3,22-23H,1,4-9,12-21H2,2H3/t22-,23+/m1/s1.
What are the key properties of (3R,5S)-5-(methoxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one?
(3R,5S)-5-(methoxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one has a molecular weight of 376.58 g/mol, XLogP of 6.22, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(methoxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one is sourced from PubChem (CID 54589747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).