methyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate

C20H29NO6 — CID 24749858

IUPACmethyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate
SMILESCCCCCCCCC(=O)C[C@](O)(Cc1ccccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C20H29NO6/c1-3-4-5-6-7-8-12-17(22)15-20(24,19(23)27-2)14-16-11-9-10-13-18(16)21(25)26/h9-11,13,24H,3-8,12,14-15H2,1-2H3/t20-/m1/s1
InChIKeyIJJNUUYZYLMQHZ-HXUWFJFHSA-N
MW379.45 g/mol
LogP3.75
Rot. Bonds13

About methyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate

methyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate (PubChem CID 24749858) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is methyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate.

Molecular Properties

Compound Namemethyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate
PubChem CID24749858
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Namemethyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate
SMILESCCCCCCCCC(=O)C[C@](O)(Cc1ccccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C20H29NO6/c1-3-4-5-6-7-8-12-17(22)15-20(24,19(23)27-2)14-16-11-9-10-13-18(16)21(25)26/h9-11,13,24H,3-8,12,14-15H2,1-2H3/t20-/m1/s1
InChIKeyIJJNUUYZYLMQHZ-HXUWFJFHSA-N
XLogP3.75
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[(2-nitrophenyl)methoxy]heptan-2-one
CID 70357345
1-(2-nitrophenyl)heptan-4-one
CID 63061957
N-hexyl-2-(2-nitrophenyl)acetamide
CID 3386287
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922
methyl 2-methyl-2-[[2-(2-nitrophenyl)acetyl]amino]pentanoate
CID 134034462
(2-nitrophenyl) hexadecanoate
CID 4072416
N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264
methyl 2-(2-nitrophenyl)acetate
CID 520464
2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid
CID 101056535
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate
CID 24834676
N-[2-(2-nitrophenyl)ethyl]pentan-1-amine
CID 55145861

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate?
The IUPAC name of methyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate (CID 24749858) is methyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate.
What is the SMILES notation for methyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate?
The canonical SMILES for methyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate is CCCCCCCCC(=O)C[C@](O)(Cc1ccccc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate?
The InChIKey is IJJNUUYZYLMQHZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H29NO6/c1-3-4-5-6-7-8-12-17(22)15-20(24,19(23)27-2)14-16-11-9-10-13-18(16)21(25)26/h9-11,13,24H,3-8,12,14-15H2,1-2H3/t20-/m1/s1.
What are the key properties of methyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate?
methyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate has a molecular weight of 379.45 g/mol, XLogP of 3.75, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate is sourced from PubChem (CID 24749858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).