[2-(heptanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl heptanoate

C23H38O4 — CID 102393981

IUPAC[2-(heptanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl heptanoate
SMILESCCCCCCC(=O)OCC1(COC(=O)CCCCCC)CC2C=CC1C2
InChIInChI=1S/C23H38O4/c1-3-5-7-9-11-21(24)26-17-23(16-19-13-14-20(23)15-19)18-27-22(25)12-10-8-6-4-2/h13-14,19-20H,3-12,15-18H2,1-2H3
InChIKeyKFXWTPIJQMEZKT-UHFFFAOYSA-N
MW378.55 g/mol
LogP5.60
Rot. Bonds14

About [2-(heptanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl heptanoate

[2-(heptanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl heptanoate (PubChem CID 102393981) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is [2-(heptanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl heptanoate.

Molecular Properties

Compound Name[2-(heptanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl heptanoate
PubChem CID102393981
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name[2-(heptanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl heptanoate
SMILESCCCCCCC(=O)OCC1(COC(=O)CCCCCC)CC2C=CC1C2
InChIInChI=1S/C23H38O4/c1-3-5-7-9-11-21(24)26-17-23(16-19-13-14-20(23)15-19)18-27-22(25)12-10-8-6-4-2/h13-14,19-20H,3-12,15-18H2,1-2H3
InChIKeyKFXWTPIJQMEZKT-UHFFFAOYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
CID 177453546
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
ethyl undecanoate
CID 12327
[(1R,2S,4R)-2-acetyl-2-bicyclo[2.2.1]hept-5-enyl]methyl N-butylcarbamate
CID 12893821
octyl decanoate
CID 175814959
heptyl docosanoate
CID 22608919
tricosyl hexanoate
CID 91750368
hexane;icosyl octadecanoate
CID 87774688

Frequently Asked Questions

What is the IUPAC name of [2-(heptanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl heptanoate?
The IUPAC name of [2-(heptanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl heptanoate (CID 102393981) is [2-(heptanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl heptanoate.
What is the SMILES notation for [2-(heptanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl heptanoate?
The canonical SMILES for [2-(heptanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl heptanoate is CCCCCCC(=O)OCC1(COC(=O)CCCCCC)CC2C=CC1C2.
What is the InChIKey of [2-(heptanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl heptanoate?
The InChIKey is KFXWTPIJQMEZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-3-5-7-9-11-21(24)26-17-23(16-19-13-14-20(23)15-19)18-27-22(25)12-10-8-6-4-2/h13-14,19-20H,3-12,15-18H2,1-2H3.
What are the key properties of [2-(heptanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl heptanoate?
[2-(heptanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl heptanoate has a molecular weight of 378.55 g/mol, XLogP of 5.60, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(heptanoyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl heptanoate is sourced from PubChem (CID 102393981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).