butyl octadecanoate;octyl hexadecanoate

C46H92O4 — CID 175006742

IUPACbutyl octadecanoate;octyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C24H48O2.C22H44O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24(25)26-23-21-19-10-8-6-4-2;1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-23H2,1-2H3;3-21H2,1-2H3
InChIKeyPNKBJXYSCRDOTI-UHFFFAOYSA-N
MW709.24 g/mol
LogP15.96
Rot. Bonds40

About butyl octadecanoate;octyl hexadecanoate

butyl octadecanoate;octyl hexadecanoate (PubChem CID 175006742) has the molecular formula C46H92O4 and a molecular weight of 709.24 g/mol. Its IUPAC name is butyl octadecanoate;octyl hexadecanoate.

Molecular Properties

Compound Namebutyl octadecanoate;octyl hexadecanoate
PubChem CID175006742
Molecular FormulaC46H92O4
Molecular Weight709.24 g/mol
Exact Mass708.70
IUPAC Namebutyl octadecanoate;octyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)OCCCC
InChIInChI=1S/C24H48O2.C22H44O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24(25)26-23-21-19-10-8-6-4-2;1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-23H2,1-2H3;3-21H2,1-2H3
InChIKeyPNKBJXYSCRDOTI-UHFFFAOYSA-N
XLogP15.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.24
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl octadecanoate;octyl hexadecanoate 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

1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448
didodecyl heptanedioate
CID 91742004
tetradecyl nonanoate
CID 19767258
7-O-decyl 1-O-heptyl heptanedioate
CID 91718231
butyl nonadecanoate
CID 3015296

Frequently Asked Questions

What is the IUPAC name of butyl octadecanoate;octyl hexadecanoate?
The IUPAC name of butyl octadecanoate;octyl hexadecanoate (CID 175006742) is butyl octadecanoate;octyl hexadecanoate.
What is the SMILES notation for butyl octadecanoate;octyl hexadecanoate?
The canonical SMILES for butyl octadecanoate;octyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)OCCCC.
What is the InChIKey of butyl octadecanoate;octyl hexadecanoate?
The InChIKey is PNKBJXYSCRDOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2.C22H44O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24(25)26-23-21-19-10-8-6-4-2;1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-23H2,1-2H3;3-21H2,1-2H3.
What are the key properties of butyl octadecanoate;octyl hexadecanoate?
butyl octadecanoate;octyl hexadecanoate has a molecular weight of 709.24 g/mol, XLogP of 15.96, 40 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl octadecanoate;octyl hexadecanoate is sourced from PubChem (CID 175006742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).