tert-butyl 3-methyl-5-(4-nitro-2-propylphenyl)pentanoate

C19H29NO4 — CID 145095288

IUPACtert-butyl 3-methyl-5-(4-nitro-2-propylphenyl)pentanoate
SMILESCCCc1cc([N+](=O)[O-])ccc1CCC(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO4/c1-6-7-16-13-17(20(22)23)11-10-15(16)9-8-14(2)12-18(21)24-19(3,4)5/h10-11,13-14H,6-9,12H2,1-5H3
InChIKeyJGHHIHKZQCNTNB-UHFFFAOYSA-N
MW335.44 g/mol
LogP4.85
Rot. Bonds8

About tert-butyl 3-methyl-5-(4-nitro-2-propylphenyl)pentanoate

tert-butyl 3-methyl-5-(4-nitro-2-propylphenyl)pentanoate (PubChem CID 145095288) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is tert-butyl 3-methyl-5-(4-nitro-2-propylphenyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 3-methyl-5-(4-nitro-2-propylphenyl)pentanoate
PubChem CID145095288
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Nametert-butyl 3-methyl-5-(4-nitro-2-propylphenyl)pentanoate
SMILESCCCc1cc([N+](=O)[O-])ccc1CCC(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO4/c1-6-7-16-13-17(20(22)23)11-10-15(16)9-8-14(2)12-18(21)24-19(3,4)5/h10-11,13-14H,6-9,12H2,1-5H3
InChIKeyJGHHIHKZQCNTNB-UHFFFAOYSA-N
XLogP4.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitro-2-propylphenyl)ethanamine
CID 152751761
tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate
CID 146799252
(4-nitro-2-propylphenyl)methanamine
CID 152751762
1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol
CID 66223299
4-nitro-2-propylbenzoyl bromide
CID 22920954
tert-butyl 3-methyloctanoate
CID 118562795
4-nitro-2-propylaniline
CID 21492038
1-(5-nitro-2-propylphenyl)butan-1-one
CID 71011848
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
tert-butyl 2-[(2-fluoro-5-nitrophenyl)methyl]-3-oxobutanoate
CID 155487649
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081
tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate
CID 151813326

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-5-(4-nitro-2-propylphenyl)pentanoate?
The IUPAC name of tert-butyl 3-methyl-5-(4-nitro-2-propylphenyl)pentanoate (CID 145095288) is tert-butyl 3-methyl-5-(4-nitro-2-propylphenyl)pentanoate.
What is the SMILES notation for tert-butyl 3-methyl-5-(4-nitro-2-propylphenyl)pentanoate?
The canonical SMILES for tert-butyl 3-methyl-5-(4-nitro-2-propylphenyl)pentanoate is CCCc1cc([N+](=O)[O-])ccc1CCC(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-5-(4-nitro-2-propylphenyl)pentanoate?
The InChIKey is JGHHIHKZQCNTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-6-7-16-13-17(20(22)23)11-10-15(16)9-8-14(2)12-18(21)24-19(3,4)5/h10-11,13-14H,6-9,12H2,1-5H3.
What are the key properties of tert-butyl 3-methyl-5-(4-nitro-2-propylphenyl)pentanoate?
tert-butyl 3-methyl-5-(4-nitro-2-propylphenyl)pentanoate has a molecular weight of 335.44 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-5-(4-nitro-2-propylphenyl)pentanoate is sourced from PubChem (CID 145095288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).