benzyl N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate

C27H39NO4 — CID 11305279

IUPACbenzyl N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate
SMILESCCCCCCCCc1ccc(CCC(CO)(CO)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H39NO4/c1-2-3-4-5-6-8-11-23-14-16-24(17-15-23)18-19-27(21-29,22-30)28-26(31)32-20-25-12-9-7-10-13-25/h7,9-10,12-17,29-30H,2-6,8,11,18-22H2,1H3,(H,28,31)
InChIKeyWHZSMGMWROULJR-UHFFFAOYSA-N
MW441.61 g/mol
LogP5.17
Rot. Bonds15

About benzyl N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate

benzyl N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate (PubChem CID 11305279) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is benzyl N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate
PubChem CID11305279
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Namebenzyl N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate
SMILESCCCCCCCCc1ccc(CCC(CO)(CO)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H39NO4/c1-2-3-4-5-6-8-11-23-14-16-24(17-15-23)18-19-27(21-29,22-30)28-26(31)32-20-25-12-9-7-10-13-25/h7,9-10,12-17,29-30H,2-6,8,11,18-22H2,1H3,(H,28,31)
InChIKeyWHZSMGMWROULJR-UHFFFAOYSA-N
XLogP5.17
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate (CID 11305279) is benzyl N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate is CCCCCCCCc1ccc(CCC(CO)(CO)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate?
The InChIKey is WHZSMGMWROULJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO4/c1-2-3-4-5-6-8-11-23-14-16-24(17-15-23)18-19-27(21-29,22-30)28-26(31)32-20-25-12-9-7-10-13-25/h7,9-10,12-17,29-30H,2-6,8,11,18-22H2,1H3,(H,28,31).
What are the key properties of benzyl N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate?
benzyl N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate has a molecular weight of 441.61 g/mol, XLogP of 5.17, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 11305279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).