(3R)-16-methylicos-1-yn-3-ol

C21H40O — CID 10403044

IUPAC(3R)-16-methylicos-1-yn-3-ol
SMILESC#C[C@H](O)CCCCCCCCCCCCC(C)CCCC
InChIInChI=1S/C21H40O/c1-4-6-17-20(3)18-15-13-11-9-7-8-10-12-14-16-19-21(22)5-2/h2,20-22H,4,6-19H2,1,3H3/t20?,21-/m0/s1
InChIKeyHTNYAKWOWALLGI-LBAQZLPGSA-N
MW308.55 g/mol
LogP6.49
Rot. Bonds16

About (3R)-16-methylicos-1-yn-3-ol

(3R)-16-methylicos-1-yn-3-ol (PubChem CID 10403044) has the molecular formula C21H40O and a molecular weight of 308.55 g/mol. Its IUPAC name is (3R)-16-methylicos-1-yn-3-ol.

Molecular Properties

Compound Name(3R)-16-methylicos-1-yn-3-ol
PubChem CID10403044
Molecular FormulaC21H40O
Molecular Weight308.55 g/mol
Exact Mass308.31
IUPAC Name(3R)-16-methylicos-1-yn-3-ol
SMILESC#C[C@H](O)CCCCCCCCCCCCC(C)CCCC
InChIInChI=1S/C21H40O/c1-4-6-17-20(3)18-15-13-11-9-7-8-10-12-14-16-19-21(22)5-2/h2,20-22H,4,6-19H2,1,3H3/t20?,21-/m0/s1
InChIKeyHTNYAKWOWALLGI-LBAQZLPGSA-N
XLogP6.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-16-methylicos-1-yn-3-ol?
The IUPAC name of (3R)-16-methylicos-1-yn-3-ol (CID 10403044) is (3R)-16-methylicos-1-yn-3-ol.
What is the SMILES notation for (3R)-16-methylicos-1-yn-3-ol?
The canonical SMILES for (3R)-16-methylicos-1-yn-3-ol is C#C[C@H](O)CCCCCCCCCCCCC(C)CCCC.
What is the InChIKey of (3R)-16-methylicos-1-yn-3-ol?
The InChIKey is HTNYAKWOWALLGI-LBAQZLPGSA-N. The full InChI is InChI=1S/C21H40O/c1-4-6-17-20(3)18-15-13-11-9-7-8-10-12-14-16-19-21(22)5-2/h2,20-22H,4,6-19H2,1,3H3/t20?,21-/m0/s1.
What are the key properties of (3R)-16-methylicos-1-yn-3-ol?
(3R)-16-methylicos-1-yn-3-ol has a molecular weight of 308.55 g/mol, XLogP of 6.49, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-16-methylicos-1-yn-3-ol is sourced from PubChem (CID 10403044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).