butyl nonadecanoate

C23H46O2 — CID 3015296

IUPACbutyl nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C23H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)25-22-6-4-2/h3-22H2,1-2H3
InChIKeyITNVNJXRNZATAY-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.98
Rot. Bonds20

About butyl nonadecanoate

butyl nonadecanoate (PubChem CID 3015296) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is butyl nonadecanoate.

Molecular Properties

Compound Namebutyl nonadecanoate
PubChem CID3015296
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Namebutyl nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C23H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)25-22-6-4-2/h3-22H2,1-2H3
InChIKeyITNVNJXRNZATAY-UHFFFAOYSA-N
XLogP7.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl nonadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl dodecanoate;stannane
CID 173127459
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
dibutyl heptadecanedioate
CID 87117348
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695

Frequently Asked Questions

What is the IUPAC name of butyl nonadecanoate?
The IUPAC name of butyl nonadecanoate (CID 3015296) is butyl nonadecanoate.
What is the SMILES notation for butyl nonadecanoate?
The canonical SMILES for butyl nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OCCCC.
What is the InChIKey of butyl nonadecanoate?
The InChIKey is ITNVNJXRNZATAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)25-22-6-4-2/h3-22H2,1-2H3.
What are the key properties of butyl nonadecanoate?
butyl nonadecanoate has a molecular weight of 354.62 g/mol, XLogP of 7.98, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl nonadecanoate is sourced from PubChem (CID 3015296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).