[(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate

C38H72O5 — CID 11365499

IUPAC[(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H]1C(CO)[C@@H]1COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)42-32-35-34(31-39)36(35)33-43-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-36,39H,3-33H2,1-2H3/t34?,35-,36+
InChIKeyNPSNKUTVOKEMAP-RKZGCHKJSA-N
MW608.99 g/mol
LogP10.89
Rot. Bonds33

About [(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate

[(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate (PubChem CID 11365499) has the molecular formula C38H72O5 and a molecular weight of 608.99 g/mol. Its IUPAC name is [(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate.

Molecular Properties

Compound Name[(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate
PubChem CID11365499
Molecular FormulaC38H72O5
Molecular Weight608.99 g/mol
Exact Mass608.54
IUPAC Name[(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H]1C(CO)[C@@H]1COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)42-32-35-34(31-39)36(35)33-43-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-36,39H,3-33H2,1-2H3/t34?,35-,36+
InChIKeyNPSNKUTVOKEMAP-RKZGCHKJSA-N
XLogP10.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.99
LogP ≤ 510.89
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

hydroxymethyl tetratriacontanoate
CID 141312892
hydroxymethyl nonanoate
CID 118275970
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
2-henicosanoyloxyethyl henicosanoate
CID 54483902
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
cyclobutylmethyl octanoate
CID 176885511

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate?
The IUPAC name of [(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate (CID 11365499) is [(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate.
What is the SMILES notation for [(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate?
The canonical SMILES for [(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H]1C(CO)[C@@H]1COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate?
The InChIKey is NPSNKUTVOKEMAP-RKZGCHKJSA-N. The full InChI is InChI=1S/C38H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)42-32-35-34(31-39)36(35)33-43-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-36,39H,3-33H2,1-2H3/t34?,35-,36+.
What are the key properties of [(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate?
[(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate has a molecular weight of 608.99 g/mol, XLogP of 10.89, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(hexadecanoyloxymethyl)-3-(hydroxymethyl)cyclopropyl]methyl hexadecanoate is sourced from PubChem (CID 11365499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).