dodecanoic acid;hexadecan-1-ol;octadecane

C46H96O3 — CID 175592035

IUPACdodecanoic acid;hexadecan-1-ol;octadecane
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCO
InChIInChI=1S/C18H38.C16H34O.C12H24O2/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-18H2,1-2H3;17H,2-16H2,1H3;2-11H2,1H3,(H,13,14)
InChIKeyDVIOBSXLSIBEJO-UHFFFAOYSA-N
MW697.27 g/mol
LogP16.72
Rot. Bonds39

About dodecanoic acid;hexadecan-1-ol;octadecane

dodecanoic acid;hexadecan-1-ol;octadecane (PubChem CID 175592035) has the molecular formula C46H96O3 and a molecular weight of 697.27 g/mol. Its IUPAC name is dodecanoic acid;hexadecan-1-ol;octadecane.

Molecular Properties

Compound Namedodecanoic acid;hexadecan-1-ol;octadecane
PubChem CID175592035
Molecular FormulaC46H96O3
Molecular Weight697.27 g/mol
Exact Mass696.74
IUPAC Namedodecanoic acid;hexadecan-1-ol;octadecane
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCO
InChIInChI=1S/C18H38.C16H34O.C12H24O2/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-18H2,1-2H3;17H,2-16H2,1H3;2-11H2,1H3,(H,13,14)
InChIKeyDVIOBSXLSIBEJO-UHFFFAOYSA-N
XLogP16.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.27
LogP ≤ 516.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecane-1,12-diol;dodecanoic acid
CID 87364102
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CID 87989364
butan-1-ol;octadecanoic acid;zirconium
CID 141168170
butanedioic acid;octadecan-1-ol
CID 174509049
butan-1-ol;decanedioic acid
CID 174423562
butanedioic acid;decanoic acid;ethane-1,2-diol
CID 174941977
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanedioic acid;dodecane
CID 159822517
dodecanoic acid
CID 158803546
decanoic acid;pentadecanoic acid
CID 157343657

Frequently Asked Questions

What is the IUPAC name of dodecanoic acid;hexadecan-1-ol;octadecane?
The IUPAC name of dodecanoic acid;hexadecan-1-ol;octadecane (CID 175592035) is dodecanoic acid;hexadecan-1-ol;octadecane.
What is the SMILES notation for dodecanoic acid;hexadecan-1-ol;octadecane?
The canonical SMILES for dodecanoic acid;hexadecan-1-ol;octadecane is CCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCO.
What is the InChIKey of dodecanoic acid;hexadecan-1-ol;octadecane?
The InChIKey is DVIOBSXLSIBEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38.C16H34O.C12H24O2/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-18H2,1-2H3;17H,2-16H2,1H3;2-11H2,1H3,(H,13,14).
What are the key properties of dodecanoic acid;hexadecan-1-ol;octadecane?
dodecanoic acid;hexadecan-1-ol;octadecane has a molecular weight of 697.27 g/mol, XLogP of 16.72, 39 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid;hexadecan-1-ol;octadecane is sourced from PubChem (CID 175592035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).