9-[(9-hydroxy-3-methylnon-4-ynoxy)methoxymethoxy]-7-methylnon-5-yn-1-ol

C22H38O5 — CID 163287948

IUPAC9-[(9-hydroxy-3-methylnon-4-ynoxy)methoxymethoxy]-7-methylnon-5-yn-1-ol
SMILESCC(C#CCCCCO)CCOCOCOCCC(C)C#CCCCCO
InChIInChI=1S/C22H38O5/c1-21(11-7-3-5-9-15-23)13-17-25-19-27-20-26-18-14-22(2)12-8-4-6-10-16-24/h21-24H,3-6,9-10,13-20H2,1-2H3
InChIKeySOGBOHNOCLQUHS-UHFFFAOYSA-N
MW382.54 g/mol
LogP3.34
Rot. Bonds16

About 9-[(9-hydroxy-3-methylnon-4-ynoxy)methoxymethoxy]-7-methylnon-5-yn-1-ol

9-[(9-hydroxy-3-methylnon-4-ynoxy)methoxymethoxy]-7-methylnon-5-yn-1-ol (PubChem CID 163287948) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 9-[(9-hydroxy-3-methylnon-4-ynoxy)methoxymethoxy]-7-methylnon-5-yn-1-ol.

Molecular Properties

Compound Name9-[(9-hydroxy-3-methylnon-4-ynoxy)methoxymethoxy]-7-methylnon-5-yn-1-ol
PubChem CID163287948
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name9-[(9-hydroxy-3-methylnon-4-ynoxy)methoxymethoxy]-7-methylnon-5-yn-1-ol
SMILESCC(C#CCCCCO)CCOCOCOCCC(C)C#CCCCCO
InChIInChI=1S/C22H38O5/c1-21(11-7-3-5-9-15-23)13-17-25-19-27-20-26-18-14-22(2)12-8-4-6-10-16-24/h21-24H,3-6,9-10,13-20H2,1-2H3
InChIKeySOGBOHNOCLQUHS-UHFFFAOYSA-N
XLogP3.34
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 9-[(9-hydroxy-3-methylnon-4-ynoxy)methoxymethoxy]-7-methylnon-5-yn-1-ol?
The IUPAC name of 9-[(9-hydroxy-3-methylnon-4-ynoxy)methoxymethoxy]-7-methylnon-5-yn-1-ol (CID 163287948) is 9-[(9-hydroxy-3-methylnon-4-ynoxy)methoxymethoxy]-7-methylnon-5-yn-1-ol.
What is the SMILES notation for 9-[(9-hydroxy-3-methylnon-4-ynoxy)methoxymethoxy]-7-methylnon-5-yn-1-ol?
The canonical SMILES for 9-[(9-hydroxy-3-methylnon-4-ynoxy)methoxymethoxy]-7-methylnon-5-yn-1-ol is CC(C#CCCCCO)CCOCOCOCCC(C)C#CCCCCO.
What is the InChIKey of 9-[(9-hydroxy-3-methylnon-4-ynoxy)methoxymethoxy]-7-methylnon-5-yn-1-ol?
The InChIKey is SOGBOHNOCLQUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5/c1-21(11-7-3-5-9-15-23)13-17-25-19-27-20-26-18-14-22(2)12-8-4-6-10-16-24/h21-24H,3-6,9-10,13-20H2,1-2H3.
What are the key properties of 9-[(9-hydroxy-3-methylnon-4-ynoxy)methoxymethoxy]-7-methylnon-5-yn-1-ol?
9-[(9-hydroxy-3-methylnon-4-ynoxy)methoxymethoxy]-7-methylnon-5-yn-1-ol has a molecular weight of 382.54 g/mol, XLogP of 3.34, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(9-hydroxy-3-methylnon-4-ynoxy)methoxymethoxy]-7-methylnon-5-yn-1-ol is sourced from PubChem (CID 163287948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).