methyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate

C16H21NO5 — CID 21444139

IUPACmethyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate
SMILESC=C(C)COc1ccc(C(CCC)C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21NO5/c1-5-6-13(16(18)21-4)12-7-8-15(22-10-11(2)3)14(9-12)17(19)20/h7-9,13H,2,5-6,10H2,1,3-4H3
InChIKeySWVKJGYBWNWSDP-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.61
Rot. Bonds8

About methyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate

methyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate (PubChem CID 21444139) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate
PubChem CID21444139
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate
SMILESC=C(C)COc1ccc(C(CCC)C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21NO5/c1-5-6-13(16(18)21-4)12-7-8-15(22-10-11(2)3)14(9-12)17(19)20/h7-9,13H,2,5-6,10H2,1,3-4H3
InChIKeySWVKJGYBWNWSDP-UHFFFAOYSA-N
XLogP3.61
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

methyl 2-[4-[(E)-but-2-enoxy]-3-nitrophenyl]pentanoate
CID 21444168
methyl 2-[4-(1-hydroxyethyl)-2-nitrophenoxy]acetate
CID 176611664
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride
CID 171267605
methyl 2-(3-fluoro-4-methoxyphenyl)pentanoate
CID 112508521
2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid
CID 21444174
methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate
CID 82347086
2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 63057045
N-[(2R)-heptan-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 9338696
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
2-(4-chloro-2-nitrophenoxy)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78764848

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate?
The IUPAC name of methyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate (CID 21444139) is methyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate.
What is the SMILES notation for methyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate?
The canonical SMILES for methyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate is C=C(C)COc1ccc(C(CCC)C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate?
The InChIKey is SWVKJGYBWNWSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-5-6-13(16(18)21-4)12-7-8-15(22-10-11(2)3)14(9-12)17(19)20/h7-9,13H,2,5-6,10H2,1,3-4H3.
What are the key properties of methyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate?
methyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate has a molecular weight of 307.35 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methylprop-2-enoxy)-3-nitrophenyl]pentanoate is sourced from PubChem (CID 21444139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).