(4-nitrophenyl) 2-propyloctanoate

C17H25NO4 — CID 151106755

IUPAC(4-nitrophenyl) 2-propyloctanoate
SMILESCCCCCCC(CCC)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25NO4/c1-3-5-6-7-9-14(8-4-2)17(19)22-16-12-10-15(11-13-16)18(20)21/h10-14H,3-9H2,1-2H3
InChIKeyMPGPDKHMCRJJFW-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.89
Rot. Bonds10

About (4-nitrophenyl) 2-propyloctanoate

(4-nitrophenyl) 2-propyloctanoate (PubChem CID 151106755) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (4-nitrophenyl) 2-propyloctanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-propyloctanoate
PubChem CID151106755
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(4-nitrophenyl) 2-propyloctanoate
SMILESCCCCCCC(CCC)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H25NO4/c1-3-5-6-7-9-14(8-4-2)17(19)22-16-12-10-15(11-13-16)18(20)21/h10-14H,3-9H2,1-2H3
InChIKeyMPGPDKHMCRJJFW-UHFFFAOYSA-N
XLogP4.89
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid
CID 172728167
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012
decyl (4-nitrophenyl) carbonate
CID 139808256
(4-nitrophenyl) hexacosanoate
CID 10907416
methyl 2-(4-nitrophenoxy)dodecanoate
CID 67897730
(4-phenylphenyl) 2-hexyldecanoate
CID 135345498
(2R)-2-(4-nitrophenoxy)tetradecanehydrazide
CID 95240315
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164737802

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-propyloctanoate?
The IUPAC name of (4-nitrophenyl) 2-propyloctanoate (CID 151106755) is (4-nitrophenyl) 2-propyloctanoate.
What is the SMILES notation for (4-nitrophenyl) 2-propyloctanoate?
The canonical SMILES for (4-nitrophenyl) 2-propyloctanoate is CCCCCCC(CCC)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-propyloctanoate?
The InChIKey is MPGPDKHMCRJJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-5-6-7-9-14(8-4-2)17(19)22-16-12-10-15(11-13-16)18(20)21/h10-14H,3-9H2,1-2H3.
What are the key properties of (4-nitrophenyl) 2-propyloctanoate?
(4-nitrophenyl) 2-propyloctanoate has a molecular weight of 307.39 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-propyloctanoate is sourced from PubChem (CID 151106755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).