(3R)-3-hydroxytetradecanenitrile;(3R)-3-methyltetradecanenitrile

C29H56N2O — CID 90878987

IUPAC(3R)-3-hydroxytetradecanenitrile;(3R)-3-methyltetradecanenitrile
SMILESCCCCCCCCCCC[C@@H](C)CC#N.CCCCCCCCCCC[C@@H](O)CC#N
InChIInChI=1S/C15H29N.C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-15(2)13-14-16;1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h15H,3-13H2,1-2H3;14,16H,2-12H2,1H3/t15-;14-/m11/s1
InChIKeyBYXVYOOGIIUQCU-DNYRVLSESA-N
MW448.78 g/mol
LogP9.64
Rot. Bonds22

About (3R)-3-hydroxytetradecanenitrile;(3R)-3-methyltetradecanenitrile

(3R)-3-hydroxytetradecanenitrile;(3R)-3-methyltetradecanenitrile (PubChem CID 90878987) has the molecular formula C29H56N2O and a molecular weight of 448.78 g/mol. Its IUPAC name is (3R)-3-hydroxytetradecanenitrile;(3R)-3-methyltetradecanenitrile.

Molecular Properties

Compound Name(3R)-3-hydroxytetradecanenitrile;(3R)-3-methyltetradecanenitrile
PubChem CID90878987
Molecular FormulaC29H56N2O
Molecular Weight448.78 g/mol
Exact Mass448.44
IUPAC Name(3R)-3-hydroxytetradecanenitrile;(3R)-3-methyltetradecanenitrile
SMILESCCCCCCCCCCC[C@@H](C)CC#N.CCCCCCCCCCC[C@@H](O)CC#N
InChIInChI=1S/C15H29N.C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-15(2)13-14-16;1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h15H,3-13H2,1-2H3;14,16H,2-12H2,1H3/t15-;14-/m11/s1
InChIKeyBYXVYOOGIIUQCU-DNYRVLSESA-N
XLogP9.64
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxytetradecanenitrile;(3R)-3-methyltetradecanenitrile?
The IUPAC name of (3R)-3-hydroxytetradecanenitrile;(3R)-3-methyltetradecanenitrile (CID 90878987) is (3R)-3-hydroxytetradecanenitrile;(3R)-3-methyltetradecanenitrile.
What is the SMILES notation for (3R)-3-hydroxytetradecanenitrile;(3R)-3-methyltetradecanenitrile?
The canonical SMILES for (3R)-3-hydroxytetradecanenitrile;(3R)-3-methyltetradecanenitrile is CCCCCCCCCCC[C@@H](C)CC#N.CCCCCCCCCCC[C@@H](O)CC#N.
What is the InChIKey of (3R)-3-hydroxytetradecanenitrile;(3R)-3-methyltetradecanenitrile?
The InChIKey is BYXVYOOGIIUQCU-DNYRVLSESA-N. The full InChI is InChI=1S/C15H29N.C14H27NO/c1-3-4-5-6-7-8-9-10-11-12-15(2)13-14-16;1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h15H,3-13H2,1-2H3;14,16H,2-12H2,1H3/t15-;14-/m11/s1.
What are the key properties of (3R)-3-hydroxytetradecanenitrile;(3R)-3-methyltetradecanenitrile?
(3R)-3-hydroxytetradecanenitrile;(3R)-3-methyltetradecanenitrile has a molecular weight of 448.78 g/mol, XLogP of 9.64, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxytetradecanenitrile;(3R)-3-methyltetradecanenitrile is sourced from PubChem (CID 90878987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).