pentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid

C61H111NO16 — CID 173277671

IUPACpentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid
SMILESCCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.COc1cc(/C=C/C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H11NO6.5C10H20O2/c1-17-9-5-7(3-4-11(13)14)8(12(15)16)6-10(9)18-2;5*1-2-3-4-5-6-7-8-9-10(11)12/h3-6H,1-2H3,(H,13,14);5*2-9H2,1H3,(H,11,12)/b4-3+;;;;;
InChIKeyZDHZGMRGYBIGFG-XIOYJQOGSA-N
MW1114.55 g/mol
LogP17.77
Rot. Bonds45

About pentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid

pentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid (PubChem CID 173277671) has the molecular formula C61H111NO16 and a molecular weight of 1114.55 g/mol. Its IUPAC name is pentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Namepentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid
PubChem CID173277671
Molecular FormulaC61H111NO16
Molecular Weight1114.55 g/mol
Exact Mass1113.79
IUPAC Namepentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid
SMILESCCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.COc1cc(/C=C/C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H11NO6.5C10H20O2/c1-17-9-5-7(3-4-11(13)14)8(12(15)16)6-10(9)18-2;5*1-2-3-4-5-6-7-8-9-10(11)12/h3-6H,1-2H3,(H,13,14);5*2-9H2,1H3,(H,11,12)/b4-3+;;;;;
InChIKeyZDHZGMRGYBIGFG-XIOYJQOGSA-N
XLogP17.77
TPSA285.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.55
LogP ≤ 517.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171007757
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 30884440
2-methoxy-4-nitrobenzoic acid;undecanoic acid
CID 174440051
methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate
CID 26435268
(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 121432751
octanoic acid;2,4,5-trimethoxybenzoic acid
CID 160972233
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal
CID 54315550
(Z)-but-2-enedioic acid;decanoic acid
CID 172806359
(Z)-but-2-enedioic acid;docosanoic acid
CID 175696241

Frequently Asked Questions

What is the IUPAC name of pentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid?
The IUPAC name of pentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid (CID 173277671) is pentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for pentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for pentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid is CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.COc1cc(/C=C/C(=O)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of pentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid?
The InChIKey is ZDHZGMRGYBIGFG-XIOYJQOGSA-N. The full InChI is InChI=1S/C11H11NO6.5C10H20O2/c1-17-9-5-7(3-4-11(13)14)8(12(15)16)6-10(9)18-2;5*1-2-3-4-5-6-7-8-9-10(11)12/h3-6H,1-2H3,(H,13,14);5*2-9H2,1H3,(H,11,12)/b4-3+;;;;;.
What are the key properties of pentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid?
pentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid has a molecular weight of 1114.55 g/mol, XLogP of 17.77, 45 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 173277671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).