dodecanoic acid;methyl hexadecanoate

C29H58O4 — CID 172688235

IUPACdodecanoic acid;methyl hexadecanoate
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C17H34O2.C12H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-16H2,1-2H3;2-11H2,1H3,(H,13,14)
InChIKeyBIBCXRINTLXTAP-UHFFFAOYSA-N
MW470.78 g/mol
LogP9.63
Rot. Bonds24

About dodecanoic acid;methyl hexadecanoate

dodecanoic acid;methyl hexadecanoate (PubChem CID 172688235) has the molecular formula C29H58O4 and a molecular weight of 470.78 g/mol. Its IUPAC name is dodecanoic acid;methyl hexadecanoate.

Molecular Properties

Compound Namedodecanoic acid;methyl hexadecanoate
PubChem CID172688235
Molecular FormulaC29H58O4
Molecular Weight470.78 g/mol
Exact Mass470.43
IUPAC Namedodecanoic acid;methyl hexadecanoate
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C17H34O2.C12H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-16H2,1-2H3;2-11H2,1H3,(H,13,14)
InChIKeyBIBCXRINTLXTAP-UHFFFAOYSA-N
XLogP9.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.78
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dodecanoic acid;methyl 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

decanoic acid;methyl hexanoate
CID 160741081
dimethyl butanedioate;hexanoic acid
CID 174884800
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methyl heptanoate;dihydrochloride
CID 140971064
methanol;methyl decanoate
CID 174459243
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836

Frequently Asked Questions

What is the IUPAC name of dodecanoic acid;methyl hexadecanoate?
The IUPAC name of dodecanoic acid;methyl hexadecanoate (CID 172688235) is dodecanoic acid;methyl hexadecanoate.
What is the SMILES notation for dodecanoic acid;methyl hexadecanoate?
The canonical SMILES for dodecanoic acid;methyl hexadecanoate is CCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of dodecanoic acid;methyl hexadecanoate?
The InChIKey is BIBCXRINTLXTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2.C12H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-16H2,1-2H3;2-11H2,1H3,(H,13,14).
What are the key properties of dodecanoic acid;methyl hexadecanoate?
dodecanoic acid;methyl hexadecanoate has a molecular weight of 470.78 g/mol, XLogP of 9.63, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid;methyl hexadecanoate is sourced from PubChem (CID 172688235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).