[3,3-dihydroxy-4-(4-octylphenyl)butan-2-yl] N-tert-butylcarbamate

C23H39NO4 — CID 142693345

IUPAC[3,3-dihydroxy-4-(4-octylphenyl)butan-2-yl] N-tert-butylcarbamate
SMILESCCCCCCCCc1ccc(CC(O)(O)C(C)OC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C23H39NO4/c1-6-7-8-9-10-11-12-19-13-15-20(16-14-19)17-23(26,27)18(2)28-21(25)24-22(3,4)5/h13-16,18,26-27H,6-12,17H2,1-5H3,(H,24,25)
InChIKeyUPHATQYBPHWSKR-UHFFFAOYSA-N
MW393.57 g/mol
LogP4.73
Rot. Bonds11

About [3,3-dihydroxy-4-(4-octylphenyl)butan-2-yl] N-tert-butylcarbamate

[3,3-dihydroxy-4-(4-octylphenyl)butan-2-yl] N-tert-butylcarbamate (PubChem CID 142693345) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is [3,3-dihydroxy-4-(4-octylphenyl)butan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3,3-dihydroxy-4-(4-octylphenyl)butan-2-yl] N-tert-butylcarbamate
PubChem CID142693345
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Name[3,3-dihydroxy-4-(4-octylphenyl)butan-2-yl] N-tert-butylcarbamate
SMILESCCCCCCCCc1ccc(CC(O)(O)C(C)OC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C23H39NO4/c1-6-7-8-9-10-11-12-19-13-15-20(16-14-19)17-23(26,27)18(2)28-21(25)24-22(3,4)5/h13-16,18,26-27H,6-12,17H2,1-5H3,(H,24,25)
InChIKeyUPHATQYBPHWSKR-UHFFFAOYSA-N
XLogP4.73
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-(4-heptylphenyl)acetamide
CID 161404255
1-(4-decylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 22182131
1-tert-butyl-4-undecylbenzene
CID 162402478
tert-butyl N-[3-(4-hexylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832962
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
1-(4-hexylphenyl)-2,2-dimethylpropan-1-one
CID 59409785
2-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
2-ethyl-1-(4-hexylphenyl)butan-1-one
CID 146007076
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of [3,3-dihydroxy-4-(4-octylphenyl)butan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [3,3-dihydroxy-4-(4-octylphenyl)butan-2-yl] N-tert-butylcarbamate (CID 142693345) is [3,3-dihydroxy-4-(4-octylphenyl)butan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [3,3-dihydroxy-4-(4-octylphenyl)butan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [3,3-dihydroxy-4-(4-octylphenyl)butan-2-yl] N-tert-butylcarbamate is CCCCCCCCc1ccc(CC(O)(O)C(C)OC(=O)NC(C)(C)C)cc1.
What is the InChIKey of [3,3-dihydroxy-4-(4-octylphenyl)butan-2-yl] N-tert-butylcarbamate?
The InChIKey is UPHATQYBPHWSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO4/c1-6-7-8-9-10-11-12-19-13-15-20(16-14-19)17-23(26,27)18(2)28-21(25)24-22(3,4)5/h13-16,18,26-27H,6-12,17H2,1-5H3,(H,24,25).
What are the key properties of [3,3-dihydroxy-4-(4-octylphenyl)butan-2-yl] N-tert-butylcarbamate?
[3,3-dihydroxy-4-(4-octylphenyl)butan-2-yl] N-tert-butylcarbamate has a molecular weight of 393.57 g/mol, XLogP of 4.73, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dihydroxy-4-(4-octylphenyl)butan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 142693345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).