8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid

C31H42N2O8 — CID 141194071

IUPAC8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid
SMILESCC(C)(O)C(=O)c1ccc(C(OC(=O)NCCCCCCCCNC(=O)O)c2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C31H42N2O8/c1-30(2,39)26(34)23-15-11-21(12-16-23)25(22-13-17-24(18-14-22)27(35)31(3,4)40)41-29(38)33-20-10-8-6-5-7-9-19-32-28(36)37/h11-18,25,32,39-40H,5-10,19-20H2,1-4H3,(H,33,38)(H,36,37)
InChIKeyYDYFDCJBRNMKMH-UHFFFAOYSA-N
MW570.68 g/mol
LogP5.02
Rot. Bonds16

About 8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid

8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid (PubChem CID 141194071) has the molecular formula C31H42N2O8 and a molecular weight of 570.68 g/mol. Its IUPAC name is 8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid.

Molecular Properties

Compound Name8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid
PubChem CID141194071
Molecular FormulaC31H42N2O8
Molecular Weight570.68 g/mol
Exact Mass570.29
IUPAC Name8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid
SMILESCC(C)(O)C(=O)c1ccc(C(OC(=O)NCCCCCCCCNC(=O)O)c2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C31H42N2O8/c1-30(2,39)26(34)23-15-11-21(12-16-23)25(22-13-17-24(18-14-22)27(35)31(3,4)40)41-29(38)33-20-10-8-6-5-7-9-19-32-28(36)37/h11-18,25,32,39-40H,5-10,19-20H2,1-4H3,(H,33,38)(H,36,37)
InChIKeyYDYFDCJBRNMKMH-UHFFFAOYSA-N
XLogP5.02
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 55.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate
CID 172751683
bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate
CID 87667464
4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid
CID 91603559
2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69038874
1-[4-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69040394
[[4-(2-hydroxy-2-methylpropanoyl)phenyl]-phenylmethyl] hypoiodite
CID 143790931
1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87666836
2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]-triethylsilyloxymethyl]phenyl]-2-methylpropan-1-one
CID 69038350
2-hydroxy-1-[4-[1-[4-(2-hydroxy-2-methylpropanoyl)phenyl]propyl]phenyl]-2-methylpropan-1-one
CID 173118235
6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid
CID 91162551
bis[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] 6-methylcyclohepta-1,3,5-triene-1,4-dicarboxylate
CID 91551934
tert-butyl N-[5-[bis(4-methoxyphenyl)methoxy]pentyl]carbamate
CID 44598010

Frequently Asked Questions

What is the IUPAC name of 8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid?
The IUPAC name of 8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid (CID 141194071) is 8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid.
What is the SMILES notation for 8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid?
The canonical SMILES for 8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid is CC(C)(O)C(=O)c1ccc(C(OC(=O)NCCCCCCCCNC(=O)O)c2ccc(C(=O)C(C)(C)O)cc2)cc1.
What is the InChIKey of 8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid?
The InChIKey is YDYFDCJBRNMKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O8/c1-30(2,39)26(34)23-15-11-21(12-16-23)25(22-13-17-24(18-14-22)27(35)31(3,4)40)41-29(38)33-20-10-8-6-5-7-9-19-32-28(36)37/h11-18,25,32,39-40H,5-10,19-20H2,1-4H3,(H,33,38)(H,36,37).
What are the key properties of 8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid?
8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid has a molecular weight of 570.68 g/mol, XLogP of 5.02, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid is sourced from PubChem (CID 141194071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).