(5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate

C44H86O5 — CID 102118680

IUPAC(5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCCC(C)(CCO)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(46)48-41-39-44(3,38-40-45)49-43(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h45H,4-41H2,1-3H3
InChIKeyPVCFKNKYEZHFTD-UHFFFAOYSA-N
MW695.17 g/mol
LogP13.91
Rot. Bonds40

About (5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate

(5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate (PubChem CID 102118680) has the molecular formula C44H86O5 and a molecular weight of 695.17 g/mol. Its IUPAC name is (5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate.

Molecular Properties

Compound Name(5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate
PubChem CID102118680
Molecular FormulaC44H86O5
Molecular Weight695.17 g/mol
Exact Mass694.65
IUPAC Name(5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCCC(C)(CCO)OC(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(46)48-41-39-44(3,38-40-45)49-43(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h45H,4-41H2,1-3H3
InChIKeyPVCFKNKYEZHFTD-UHFFFAOYSA-N
XLogP13.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.17
LogP ≤ 513.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,5-dihydroxy-3-methylpentan-3-yl) tetradecanoate
CID 102118661
9-methylnonadecan-9-yl octadecanoate
CID 87086259
(3-methyl-3-sulfanylbutyl) decanoate
CID 57329141
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] decanoate
CID 87579643
ethane-1,2-diol;propyl octadecanoate
CID 87479973
[3-amino-3-(hydroxymethyl)-5-octadecanoyloxypentyl] octadecanoate
CID 87416131
6-methyldodecan-6-yl 4-aminobutanoate
CID 174355900
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
16-hydroxyhexadecyl dodecanoate
CID 166098146
ethene;2-hydroxyethyl hexadecanoate
CID 87221064

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate?
The IUPAC name of (5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate (CID 102118680) is (5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate.
What is the SMILES notation for (5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate?
The canonical SMILES for (5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OCCC(C)(CCO)OC(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate?
The InChIKey is PVCFKNKYEZHFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(46)48-41-39-44(3,38-40-45)49-43(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h45H,4-41H2,1-3H3.
What are the key properties of (5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate?
(5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate has a molecular weight of 695.17 g/mol, XLogP of 13.91, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-3-methyl-3-nonadecanoyloxypentyl) nonadecanoate is sourced from PubChem (CID 102118680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).