[1-(1,2-dihydroxyethyl)-2-methylcyclobutyl] octadecanoate

C25H48O4 — CID 54552026

IUPAC[1-(1,2-dihydroxyethyl)-2-methylcyclobutyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1(C(O)CO)CCC1C
InChIInChI=1S/C25H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)29-25(23(27)21-26)20-19-22(25)2/h22-23,26-27H,3-21H2,1-2H3
InChIKeyZKOHZESVQJYVCE-UHFFFAOYSA-N
MW412.66 g/mol
LogP6.31
Rot. Bonds19

About [1-(1,2-dihydroxyethyl)-2-methylcyclobutyl] octadecanoate

[1-(1,2-dihydroxyethyl)-2-methylcyclobutyl] octadecanoate (PubChem CID 54552026) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is [1-(1,2-dihydroxyethyl)-2-methylcyclobutyl] octadecanoate.

Molecular Properties

Compound Name[1-(1,2-dihydroxyethyl)-2-methylcyclobutyl] octadecanoate
PubChem CID54552026
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Name[1-(1,2-dihydroxyethyl)-2-methylcyclobutyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1(C(O)CO)CCC1C
InChIInChI=1S/C25H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)29-25(23(27)21-26)20-19-22(25)2/h22-23,26-27H,3-21H2,1-2H3
InChIKeyZKOHZESVQJYVCE-UHFFFAOYSA-N
XLogP6.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[cyclopropyl(iodo)methyl] hexadecanoate
CID 172567192
(1-methyl-4-propan-2-ylcyclohexyl) hexanoate
CID 175603436
(1-octylcyclopropyl) octanoate
CID 21488075
dihydroxymethyl nonanoate
CID 118275765
[cyclobutyl(iodo)methyl] hexadecanoate
CID 172566820
hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid
CID 174464487
cyclopropyl decanoate
CID 154321154
azane;dihydroxymethyl octadecanoate
CID 174373244
(1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate
CID 175285003
(4-amino-1-bicyclo[2.2.2]octanyl) nonanoate
CID 175429769
2,3-dihydroxypropyl tetracosanoate
CID 14542801
(1-amino-2-hydroxypropyl) decanoate
CID 154318837

Frequently Asked Questions

What is the IUPAC name of [1-(1,2-dihydroxyethyl)-2-methylcyclobutyl] octadecanoate?
The IUPAC name of [1-(1,2-dihydroxyethyl)-2-methylcyclobutyl] octadecanoate (CID 54552026) is [1-(1,2-dihydroxyethyl)-2-methylcyclobutyl] octadecanoate.
What is the SMILES notation for [1-(1,2-dihydroxyethyl)-2-methylcyclobutyl] octadecanoate?
The canonical SMILES for [1-(1,2-dihydroxyethyl)-2-methylcyclobutyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC1(C(O)CO)CCC1C.
What is the InChIKey of [1-(1,2-dihydroxyethyl)-2-methylcyclobutyl] octadecanoate?
The InChIKey is ZKOHZESVQJYVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)29-25(23(27)21-26)20-19-22(25)2/h22-23,26-27H,3-21H2,1-2H3.
What are the key properties of [1-(1,2-dihydroxyethyl)-2-methylcyclobutyl] octadecanoate?
[1-(1,2-dihydroxyethyl)-2-methylcyclobutyl] octadecanoate has a molecular weight of 412.66 g/mol, XLogP of 6.31, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,2-dihydroxyethyl)-2-methylcyclobutyl] octadecanoate is sourced from PubChem (CID 54552026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).