octadecanoic acid;hydrate

C18H38O3 — CID 86588300

IUPACoctadecanoic acid;hydrate
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O
InChIInChI=1S/C18H36O2.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);1H2
InChIKeyLNCDZGSESVBWGF-UHFFFAOYSA-N
MW302.50 g/mol
LogP5.51
Rot. Bonds16

About octadecanoic acid;hydrate

octadecanoic acid;hydrate (PubChem CID 86588300) has the molecular formula C18H38O3 and a molecular weight of 302.50 g/mol. Its IUPAC name is octadecanoic acid;hydrate.

Molecular Properties

Compound Nameoctadecanoic acid;hydrate
PubChem CID86588300
Molecular FormulaC18H38O3
Molecular Weight302.50 g/mol
Exact Mass302.28
IUPAC Nameoctadecanoic acid;hydrate
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O
InChIInChI=1S/C18H36O2.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);1H2
InChIKeyLNCDZGSESVBWGF-UHFFFAOYSA-N
XLogP5.51
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 6328046
CID 6328046
CID 6335315
CID 6335315
octadecanoic acid;titanium;trihydrate
CID 153488689
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CID 175440468
docosanoic acid;tetradecane
CID 157248197
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;hydrate?
The IUPAC name of octadecanoic acid;hydrate (CID 86588300) is octadecanoic acid;hydrate.
What is the SMILES notation for octadecanoic acid;hydrate?
The canonical SMILES for octadecanoic acid;hydrate is CCCCCCCCCCCCCCCCCC(=O)O.O.
What is the InChIKey of octadecanoic acid;hydrate?
The InChIKey is LNCDZGSESVBWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20);1H2.
What are the key properties of octadecanoic acid;hydrate?
octadecanoic acid;hydrate has a molecular weight of 302.50 g/mol, XLogP of 5.51, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;hydrate is sourced from PubChem (CID 86588300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).