octadecanoic acid;propane-1,1-diol

C21H44O4 — CID 87098622

IUPACoctadecanoic acid;propane-1,1-diol
SMILESCCC(O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3(4)5/h2-17H2,1H3,(H,19,20);3-5H,2H2,1H3
InChIKeyCZFZPEKTQBGRGK-UHFFFAOYSA-N
MW360.58 g/mol
LogP6.04
Rot. Bonds17

About octadecanoic acid;propane-1,1-diol

octadecanoic acid;propane-1,1-diol (PubChem CID 87098622) has the molecular formula C21H44O4 and a molecular weight of 360.58 g/mol. Its IUPAC name is octadecanoic acid;propane-1,1-diol.

Molecular Properties

Compound Nameoctadecanoic acid;propane-1,1-diol
PubChem CID87098622
Molecular FormulaC21H44O4
Molecular Weight360.58 g/mol
Exact Mass360.32
IUPAC Nameoctadecanoic acid;propane-1,1-diol
SMILESCCC(O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3(4)5/h2-17H2,1H3,(H,19,20);3-5H,2H2,1H3
InChIKeyCZFZPEKTQBGRGK-UHFFFAOYSA-N
XLogP6.04
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(hexanedioic acid);propane-1,1-diol
CID 157289592
docosanoic acid;tetradecane
CID 157248197
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
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;propane-1,1-diol?
The IUPAC name of octadecanoic acid;propane-1,1-diol (CID 87098622) is octadecanoic acid;propane-1,1-diol.
What is the SMILES notation for octadecanoic acid;propane-1,1-diol?
The canonical SMILES for octadecanoic acid;propane-1,1-diol is CCC(O)O.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of octadecanoic acid;propane-1,1-diol?
The InChIKey is CZFZPEKTQBGRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3(4)5/h2-17H2,1H3,(H,19,20);3-5H,2H2,1H3.
What are the key properties of octadecanoic acid;propane-1,1-diol?
octadecanoic acid;propane-1,1-diol has a molecular weight of 360.58 g/mol, XLogP of 6.04, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;propane-1,1-diol is sourced from PubChem (CID 87098622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).