(3R)-3-methyl-16-(oxan-2-yloxy)hexadec-8-yn-1-ol

C22H40O3 — CID 134840069

IUPAC(3R)-3-methyl-16-(oxan-2-yloxy)hexadec-8-yn-1-ol
SMILESC[C@@H](CCO)CCCCC#CCCCCCCCOC1CCCCO1
InChIInChI=1S/C22H40O3/c1-21(17-18-23)15-11-9-7-5-3-2-4-6-8-10-13-19-24-22-16-12-14-20-25-22/h21-23H,2,4,6-20H2,1H3/t21-,22?/m1/s1
InChIKeyNKVLJIXKPREJFB-ZMFCMNQTSA-N
MW352.56 g/mol
LogP5.45
Rot. Bonds14

About (3R)-3-methyl-16-(oxan-2-yloxy)hexadec-8-yn-1-ol

(3R)-3-methyl-16-(oxan-2-yloxy)hexadec-8-yn-1-ol (PubChem CID 134840069) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is (3R)-3-methyl-16-(oxan-2-yloxy)hexadec-8-yn-1-ol.

Molecular Properties

Compound Name(3R)-3-methyl-16-(oxan-2-yloxy)hexadec-8-yn-1-ol
PubChem CID134840069
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name(3R)-3-methyl-16-(oxan-2-yloxy)hexadec-8-yn-1-ol
SMILESC[C@@H](CCO)CCCCC#CCCCCCCCOC1CCCCO1
InChIInChI=1S/C22H40O3/c1-21(17-18-23)15-11-9-7-5-3-2-4-6-8-10-13-19-24-22-16-12-14-20-25-22/h21-23H,2,4,6-20H2,1H3/t21-,22?/m1/s1
InChIKeyNKVLJIXKPREJFB-ZMFCMNQTSA-N
XLogP5.45
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-16-(oxan-2-yloxy)hexadec-8-yn-1-ol?
The IUPAC name of (3R)-3-methyl-16-(oxan-2-yloxy)hexadec-8-yn-1-ol (CID 134840069) is (3R)-3-methyl-16-(oxan-2-yloxy)hexadec-8-yn-1-ol.
What is the SMILES notation for (3R)-3-methyl-16-(oxan-2-yloxy)hexadec-8-yn-1-ol?
The canonical SMILES for (3R)-3-methyl-16-(oxan-2-yloxy)hexadec-8-yn-1-ol is C[C@@H](CCO)CCCCC#CCCCCCCCOC1CCCCO1.
What is the InChIKey of (3R)-3-methyl-16-(oxan-2-yloxy)hexadec-8-yn-1-ol?
The InChIKey is NKVLJIXKPREJFB-ZMFCMNQTSA-N. The full InChI is InChI=1S/C22H40O3/c1-21(17-18-23)15-11-9-7-5-3-2-4-6-8-10-13-19-24-22-16-12-14-20-25-22/h21-23H,2,4,6-20H2,1H3/t21-,22?/m1/s1.
What are the key properties of (3R)-3-methyl-16-(oxan-2-yloxy)hexadec-8-yn-1-ol?
(3R)-3-methyl-16-(oxan-2-yloxy)hexadec-8-yn-1-ol has a molecular weight of 352.56 g/mol, XLogP of 5.45, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-16-(oxan-2-yloxy)hexadec-8-yn-1-ol is sourced from PubChem (CID 134840069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).