benzyl 4-(5-decylpyrimidin-2-yl)oxolane-2-carboxylate

C26H36N2O3 — CID 67893481

IUPACbenzyl 4-(5-decylpyrimidin-2-yl)oxolane-2-carboxylate
SMILESCCCCCCCCCCc1cnc(C2COC(C(=O)OCc3ccccc3)C2)nc1
InChIInChI=1S/C26H36N2O3/c1-2-3-4-5-6-7-8-10-15-22-17-27-25(28-18-22)23-16-24(30-20-23)26(29)31-19-21-13-11-9-12-14-21/h9,11-14,17-18,23-24H,2-8,10,15-16,19-20H2,1H3
InChIKeyDSKVBMCCWXCCFR-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.78
Rot. Bonds13

About benzyl 4-(5-decylpyrimidin-2-yl)oxolane-2-carboxylate

benzyl 4-(5-decylpyrimidin-2-yl)oxolane-2-carboxylate (PubChem CID 67893481) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is benzyl 4-(5-decylpyrimidin-2-yl)oxolane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(5-decylpyrimidin-2-yl)oxolane-2-carboxylate
PubChem CID67893481
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Namebenzyl 4-(5-decylpyrimidin-2-yl)oxolane-2-carboxylate
SMILESCCCCCCCCCCc1cnc(C2COC(C(=O)OCc3ccccc3)C2)nc1
InChIInChI=1S/C26H36N2O3/c1-2-3-4-5-6-7-8-10-15-22-17-27-25(28-18-22)23-16-24(30-20-23)26(29)31-19-21-13-11-9-12-14-21/h9,11-14,17-18,23-24H,2-8,10,15-16,19-20H2,1H3
InChIKeyDSKVBMCCWXCCFR-UHFFFAOYSA-N
XLogP5.78
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4R)-5-hydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 66677365
benzyl 5-propan-2-yloxyoxane-2-carboxylate
CID 121379741
benzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate
CID 163758645
benzyl acetate;dodecane
CID 138609592
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate
CID 135013218
benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
CID 88573099
benzyl (3S,5S)-5-methyloxolane-3-carboxylate
CID 102519565
benzyl heptadecanoate
CID 522569
carbonic acid;pentylbenzene
CID 157127683
hexylbenzene;hydrogen peroxide
CID 90001206
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(5-decylpyrimidin-2-yl)oxolane-2-carboxylate?
The IUPAC name of benzyl 4-(5-decylpyrimidin-2-yl)oxolane-2-carboxylate (CID 67893481) is benzyl 4-(5-decylpyrimidin-2-yl)oxolane-2-carboxylate.
What is the SMILES notation for benzyl 4-(5-decylpyrimidin-2-yl)oxolane-2-carboxylate?
The canonical SMILES for benzyl 4-(5-decylpyrimidin-2-yl)oxolane-2-carboxylate is CCCCCCCCCCc1cnc(C2COC(C(=O)OCc3ccccc3)C2)nc1.
What is the InChIKey of benzyl 4-(5-decylpyrimidin-2-yl)oxolane-2-carboxylate?
The InChIKey is DSKVBMCCWXCCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-2-3-4-5-6-7-8-10-15-22-17-27-25(28-18-22)23-16-24(30-20-23)26(29)31-19-21-13-11-9-12-14-21/h9,11-14,17-18,23-24H,2-8,10,15-16,19-20H2,1H3.
What are the key properties of benzyl 4-(5-decylpyrimidin-2-yl)oxolane-2-carboxylate?
benzyl 4-(5-decylpyrimidin-2-yl)oxolane-2-carboxylate has a molecular weight of 424.59 g/mol, XLogP of 5.78, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(5-decylpyrimidin-2-yl)oxolane-2-carboxylate is sourced from PubChem (CID 67893481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).