(2-nitro-3-pentadecylphenyl) pentadecanoate

C36H63NO4 — CID 102468328

IUPAC(2-nitro-3-pentadecylphenyl) pentadecanoate
SMILESCCCCCCCCCCCCCCCc1cccc(OC(=O)CCCCCCCCCCCCCC)c1[N+](=O)[O-]
InChIInChI=1S/C36H63NO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-29-33-30-28-31-34(36(33)37(39)40)41-35(38)32-27-25-23-21-19-16-14-12-10-8-6-4-2/h28,30-31H,3-27,29,32H2,1-2H3
InChIKeyMPTOXDXGSQORBK-UHFFFAOYSA-N
MW573.90 g/mol
LogP12.23
Rot. Bonds29

About (2-nitro-3-pentadecylphenyl) pentadecanoate

(2-nitro-3-pentadecylphenyl) pentadecanoate (PubChem CID 102468328) has the molecular formula C36H63NO4 and a molecular weight of 573.90 g/mol. Its IUPAC name is (2-nitro-3-pentadecylphenyl) pentadecanoate.

Molecular Properties

Compound Name(2-nitro-3-pentadecylphenyl) pentadecanoate
PubChem CID102468328
Molecular FormulaC36H63NO4
Molecular Weight573.90 g/mol
Exact Mass573.48
IUPAC Name(2-nitro-3-pentadecylphenyl) pentadecanoate
SMILESCCCCCCCCCCCCCCCc1cccc(OC(=O)CCCCCCCCCCCCCC)c1[N+](=O)[O-]
InChIInChI=1S/C36H63NO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-29-33-30-28-31-34(36(33)37(39)40)41-35(38)32-27-25-23-21-19-16-14-12-10-8-6-4-2/h28,30-31H,3-27,29,32H2,1-2H3
InChIKeyMPTOXDXGSQORBK-UHFFFAOYSA-N
XLogP12.23
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.90
LogP ≤ 512.23
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

(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
(2-octanoyloxy-3-pentylphenyl) octanoate
CID 90031698
(2-heptanoyloxy-3-hexylphenyl) heptanoate
CID 90023843
(2-heptanoyloxy-3-heptylphenyl) heptanoate
CID 90024694
(2-butylphenyl) heptanoate
CID 174752074
(2-nitrophenyl) hexadecanoate
CID 4072416
1-ethyl-2-nitro-3-pentylbenzene
CID 139904713
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3-heptyl-2-(6-methylheptanoyloxy)phenyl] 6-methylheptanoate
CID 90032144
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
10-(2,3-dinitrophenoxy)-10-oxodecanoic acid
CID 90871946
(2,3-dihydroxyphenyl) octanoate
CID 174963851

Frequently Asked Questions

What is the IUPAC name of (2-nitro-3-pentadecylphenyl) pentadecanoate?
The IUPAC name of (2-nitro-3-pentadecylphenyl) pentadecanoate (CID 102468328) is (2-nitro-3-pentadecylphenyl) pentadecanoate.
What is the SMILES notation for (2-nitro-3-pentadecylphenyl) pentadecanoate?
The canonical SMILES for (2-nitro-3-pentadecylphenyl) pentadecanoate is CCCCCCCCCCCCCCCc1cccc(OC(=O)CCCCCCCCCCCCCC)c1[N+](=O)[O-].
What is the InChIKey of (2-nitro-3-pentadecylphenyl) pentadecanoate?
The InChIKey is MPTOXDXGSQORBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H63NO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-29-33-30-28-31-34(36(33)37(39)40)41-35(38)32-27-25-23-21-19-16-14-12-10-8-6-4-2/h28,30-31H,3-27,29,32H2,1-2H3.
What are the key properties of (2-nitro-3-pentadecylphenyl) pentadecanoate?
(2-nitro-3-pentadecylphenyl) pentadecanoate has a molecular weight of 573.90 g/mol, XLogP of 12.23, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-3-pentadecylphenyl) pentadecanoate is sourced from PubChem (CID 102468328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).