hydroxymethyl tetratriacontanoate

C35H70O3 — CID 141312892

IUPAChydroxymethyl tetratriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCO
InChIInChI=1S/C35H70O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35(37)38-34-36/h36H,2-34H2,1H3
InChIKeyPLGMMKXARWRVCM-UHFFFAOYSA-N
MW538.94 g/mol
LogP11.98
Rot. Bonds33

About hydroxymethyl tetratriacontanoate

hydroxymethyl tetratriacontanoate (PubChem CID 141312892) has the molecular formula C35H70O3 and a molecular weight of 538.94 g/mol. Its IUPAC name is hydroxymethyl tetratriacontanoate.

Molecular Properties

Compound Namehydroxymethyl tetratriacontanoate
PubChem CID141312892
Molecular FormulaC35H70O3
Molecular Weight538.94 g/mol
Exact Mass538.53
IUPAC Namehydroxymethyl tetratriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCO
InChIInChI=1S/C35H70O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35(37)38-34-36/h36H,2-34H2,1H3
InChIKeyPLGMMKXARWRVCM-UHFFFAOYSA-N
XLogP11.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.94
LogP ≤ 511.98
H-Bond Donors ≤ 51
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

hydroxymethyl nonanoate
CID 118275970
sodium;hydride;hydroxymethyl tridecanoate
CID 175516324
decan-1-amine;hydroxymethyl docosanoate
CID 159628132
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl undecanoate
CID 12327
2-henicosanoyloxyethyl henicosanoate
CID 54483902
ethyl decanoate;methanol
CID 161391102
dinonyl decanedioate
CID 20075

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl tetratriacontanoate?
The IUPAC name of hydroxymethyl tetratriacontanoate (CID 141312892) is hydroxymethyl tetratriacontanoate.
What is the SMILES notation for hydroxymethyl tetratriacontanoate?
The canonical SMILES for hydroxymethyl tetratriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCO.
What is the InChIKey of hydroxymethyl tetratriacontanoate?
The InChIKey is PLGMMKXARWRVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35(37)38-34-36/h36H,2-34H2,1H3.
What are the key properties of hydroxymethyl tetratriacontanoate?
hydroxymethyl tetratriacontanoate has a molecular weight of 538.94 g/mol, XLogP of 11.98, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl tetratriacontanoate is sourced from PubChem (CID 141312892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).