hexadecanoic acid;hexyl decanoate

C32H64O4 — CID 138523750

IUPAChexadecanoic acid;hexyl decanoate
SMILESCCCCCCCCCC(=O)OCCCCCC.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/2C16H32O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-15H2,1-2H3;2-15H2,1H3,(H,17,18)
InChIKeyWDTCDDJUWVWOFL-UHFFFAOYSA-N
MW512.86 g/mol
LogP10.80
Rot. Bonds27

About hexadecanoic acid;hexyl decanoate

hexadecanoic acid;hexyl decanoate (PubChem CID 138523750) has the molecular formula C32H64O4 and a molecular weight of 512.86 g/mol. Its IUPAC name is hexadecanoic acid;hexyl decanoate.

Molecular Properties

Compound Namehexadecanoic acid;hexyl decanoate
PubChem CID138523750
Molecular FormulaC32H64O4
Molecular Weight512.86 g/mol
Exact Mass512.48
IUPAC Namehexadecanoic acid;hexyl decanoate
SMILESCCCCCCCCCC(=O)OCCCCCC.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/2C16H32O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-15H2,1-2H3;2-15H2,1H3,(H,17,18)
InChIKeyWDTCDDJUWVWOFL-UHFFFAOYSA-N
XLogP10.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.86
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexadecanoic acid;hexyl decanoate 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

17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
14-decoxy-14-oxotetradecanoic acid
CID 87963491
dodecanoic acid;octyl tetradecanoate
CID 175586001

Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;hexyl decanoate?
The IUPAC name of hexadecanoic acid;hexyl decanoate (CID 138523750) is hexadecanoic acid;hexyl decanoate.
What is the SMILES notation for hexadecanoic acid;hexyl decanoate?
The canonical SMILES for hexadecanoic acid;hexyl decanoate is CCCCCCCCCC(=O)OCCCCCC.CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexadecanoic acid;hexyl decanoate?
The InChIKey is WDTCDDJUWVWOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H32O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3-15H2,1-2H3;2-15H2,1H3,(H,17,18).
What are the key properties of hexadecanoic acid;hexyl decanoate?
hexadecanoic acid;hexyl decanoate has a molecular weight of 512.86 g/mol, XLogP of 10.80, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;hexyl decanoate is sourced from PubChem (CID 138523750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).