(E,17S)-17-(methoxymethoxy)octadec-15-en-9,11,13-triynoic acid

C20H26O4 — CID 11702679

IUPAC(E,17S)-17-(methoxymethoxy)octadec-15-en-9,11,13-triynoic acid
SMILESCOCO[C@@H](C)/C=C/C#CC#CC#CCCCCCCCC(=O)O
InChIInChI=1S/C20H26O4/c1-19(24-18-23-2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h14,16,19H,5,7,9,11,13,15,17-18H2,1-2H3,(H,21,22)/b16-14+/t19-/m0/s1
InChIKeyOQLFYHQPTICVKX-IDCODDLRSA-N
MW330.42 g/mol
LogP3.38
Rot. Bonds11

About (E,17S)-17-(methoxymethoxy)octadec-15-en-9,11,13-triynoic acid

(E,17S)-17-(methoxymethoxy)octadec-15-en-9,11,13-triynoic acid (PubChem CID 11702679) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (E,17S)-17-(methoxymethoxy)octadec-15-en-9,11,13-triynoic acid.

Molecular Properties

Compound Name(E,17S)-17-(methoxymethoxy)octadec-15-en-9,11,13-triynoic acid
PubChem CID11702679
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(E,17S)-17-(methoxymethoxy)octadec-15-en-9,11,13-triynoic acid
SMILESCOCO[C@@H](C)/C=C/C#CC#CC#CCCCCCCCC(=O)O
InChIInChI=1S/C20H26O4/c1-19(24-18-23-2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h14,16,19H,5,7,9,11,13,15,17-18H2,1-2H3,(H,21,22)/b16-14+/t19-/m0/s1
InChIKeyOQLFYHQPTICVKX-IDCODDLRSA-N
XLogP3.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-19-hydroxyicos-17-en-13,15-diynoic acid
CID 24740611
16-hydroxyheptadeca-10,12,14-triynoic acid
CID 24740384
tricosa-10,12-diynedioic acid
CID 3516470
heptacosa-10,12,17-triynedioic acid
CID 4107670
octadeca-8,10-diynoic acid
CID 5312666
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
hentriaconta-12,14-diynoic acid
CID 134916943
hexadeca-11,13-diynoic acid
CID 87556166
heptadeca-6,8-diynoic acid
CID 86161368
nonadeca-10,12-diynoic acid
CID 89160943
acetylene;pentacosa-10,12-diynoic acid
CID 157131898

Frequently Asked Questions

What is the IUPAC name of (E,17S)-17-(methoxymethoxy)octadec-15-en-9,11,13-triynoic acid?
The IUPAC name of (E,17S)-17-(methoxymethoxy)octadec-15-en-9,11,13-triynoic acid (CID 11702679) is (E,17S)-17-(methoxymethoxy)octadec-15-en-9,11,13-triynoic acid.
What is the SMILES notation for (E,17S)-17-(methoxymethoxy)octadec-15-en-9,11,13-triynoic acid?
The canonical SMILES for (E,17S)-17-(methoxymethoxy)octadec-15-en-9,11,13-triynoic acid is COCO[C@@H](C)/C=C/C#CC#CC#CCCCCCCCC(=O)O.
What is the InChIKey of (E,17S)-17-(methoxymethoxy)octadec-15-en-9,11,13-triynoic acid?
The InChIKey is OQLFYHQPTICVKX-IDCODDLRSA-N. The full InChI is InChI=1S/C20H26O4/c1-19(24-18-23-2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h14,16,19H,5,7,9,11,13,15,17-18H2,1-2H3,(H,21,22)/b16-14+/t19-/m0/s1.
What are the key properties of (E,17S)-17-(methoxymethoxy)octadec-15-en-9,11,13-triynoic acid?
(E,17S)-17-(methoxymethoxy)octadec-15-en-9,11,13-triynoic acid has a molecular weight of 330.42 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,17S)-17-(methoxymethoxy)octadec-15-en-9,11,13-triynoic acid is sourced from PubChem (CID 11702679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).