butyl 2-cyano-14-hydroxytetradecanoate

C19H35NO3 — CID 45139506

IUPACbutyl 2-cyano-14-hydroxytetradecanoate
SMILESCCCCOC(=O)C(C#N)CCCCCCCCCCCCO
InChIInChI=1S/C19H35NO3/c1-2-3-16-23-19(22)18(17-20)14-12-10-8-6-4-5-7-9-11-13-15-21/h18,21H,2-16H2,1H3
InChIKeyVEEQAGKCLRRMEH-UHFFFAOYSA-N
MW325.49 g/mol
LogP4.75
Rot. Bonds16

About butyl 2-cyano-14-hydroxytetradecanoate

butyl 2-cyano-14-hydroxytetradecanoate (PubChem CID 45139506) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is butyl 2-cyano-14-hydroxytetradecanoate.

Molecular Properties

Compound Namebutyl 2-cyano-14-hydroxytetradecanoate
PubChem CID45139506
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Namebutyl 2-cyano-14-hydroxytetradecanoate
SMILESCCCCOC(=O)C(C#N)CCCCCCCCCCCCO
InChIInChI=1S/C19H35NO3/c1-2-3-16-23-19(22)18(17-20)14-12-10-8-6-4-5-7-9-11-13-15-21/h18,21H,2-16H2,1H3
InChIKeyVEEQAGKCLRRMEH-UHFFFAOYSA-N
XLogP4.75
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-cyanodecanoate
CID 14468567
2-cyanononadecanoic acid
CID 87316687
2-cyanoheptadecanoic acid
CID 87316675
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
azane;2-cyanoundecanoic acid
CID 174447184
2-cyanononanamide
CID 91478546
2-cyanohenicosanethioic S-acid
CID 123529420
butane-1,4-diol;butyl acetate
CID 87703873
octadecyl 2-(2-hydroxyethoxy)icosanoate
CID 175005154
2,9-dicyanodecanedioic acid
CID 88775041
1-O-(2-hydroxyethyl) 3-O-octadecyl 2-methylpropanedioate
CID 153438598

Frequently Asked Questions

What is the IUPAC name of butyl 2-cyano-14-hydroxytetradecanoate?
The IUPAC name of butyl 2-cyano-14-hydroxytetradecanoate (CID 45139506) is butyl 2-cyano-14-hydroxytetradecanoate.
What is the SMILES notation for butyl 2-cyano-14-hydroxytetradecanoate?
The canonical SMILES for butyl 2-cyano-14-hydroxytetradecanoate is CCCCOC(=O)C(C#N)CCCCCCCCCCCCO.
What is the InChIKey of butyl 2-cyano-14-hydroxytetradecanoate?
The InChIKey is VEEQAGKCLRRMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO3/c1-2-3-16-23-19(22)18(17-20)14-12-10-8-6-4-5-7-9-11-13-15-21/h18,21H,2-16H2,1H3.
What are the key properties of butyl 2-cyano-14-hydroxytetradecanoate?
butyl 2-cyano-14-hydroxytetradecanoate has a molecular weight of 325.49 g/mol, XLogP of 4.75, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-cyano-14-hydroxytetradecanoate is sourced from PubChem (CID 45139506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).