2-methylpropan-1-ol;octadecanoic acid

C22H46O3 — CID 88506925

IUPAC2-methylpropan-1-ol;octadecanoic acid
SMILESCC(C)CO.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C4H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(2)3-5/h2-17H2,1H3,(H,19,20);4-5H,3H2,1-2H3
InChIKeyCOYSAPNCKROMLN-UHFFFAOYSA-N
MW358.61 g/mol
LogP6.97
Rot. Bonds17

About 2-methylpropan-1-ol;octadecanoic acid

2-methylpropan-1-ol;octadecanoic acid (PubChem CID 88506925) has the molecular formula C22H46O3 and a molecular weight of 358.61 g/mol. Its IUPAC name is 2-methylpropan-1-ol;octadecanoic acid.

Molecular Properties

Compound Name2-methylpropan-1-ol;octadecanoic acid
PubChem CID88506925
Molecular FormulaC22H46O3
Molecular Weight358.61 g/mol
Exact Mass358.34
IUPAC Name2-methylpropan-1-ol;octadecanoic acid
SMILESCC(C)CO.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C4H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(2)3-5/h2-17H2,1H3,(H,19,20);4-5H,3H2,1-2H3
InChIKeyCOYSAPNCKROMLN-UHFFFAOYSA-N
XLogP6.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 56.97
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

tris(decanoic acid);propane-1,2-diol
CID 159441800
bis(pentadecanoic acid);propane-1,2-diol
CID 121387964
octacosanoic acid;propane-1,2-diol
CID 161425866
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of 2-methylpropan-1-ol;octadecanoic acid?
The IUPAC name of 2-methylpropan-1-ol;octadecanoic acid (CID 88506925) is 2-methylpropan-1-ol;octadecanoic acid.
What is the SMILES notation for 2-methylpropan-1-ol;octadecanoic acid?
The canonical SMILES for 2-methylpropan-1-ol;octadecanoic acid is CC(C)CO.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 2-methylpropan-1-ol;octadecanoic acid?
The InChIKey is COYSAPNCKROMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C4H10O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4(2)3-5/h2-17H2,1H3,(H,19,20);4-5H,3H2,1-2H3.
What are the key properties of 2-methylpropan-1-ol;octadecanoic acid?
2-methylpropan-1-ol;octadecanoic acid has a molecular weight of 358.61 g/mol, XLogP of 6.97, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropan-1-ol;octadecanoic acid is sourced from PubChem (CID 88506925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).