[3-(nitrooxymethyl)phenyl] (Z,8R)-8,9-diethyl-12-oxononadec-5-enoate

C30H47NO6 — CID 143078696

IUPAC[3-(nitrooxymethyl)phenyl] (Z,8R)-8,9-diethyl-12-oxononadec-5-enoate
SMILESCCCCCCCC(=O)CCC(CC)[C@H](CC)C/C=C\CCCC(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C30H47NO6/c1-4-7-8-9-13-18-28(32)22-21-27(6-3)26(5-2)17-12-10-11-14-20-30(33)37-29-19-15-16-25(23-29)24-36-31(34)35/h10,12,15-16,19,23,26-27H,4-9,11,13-14,17-18,20-22,24H2,1-3H3/b12-10-/t26-,27?/m1/s1
InChIKeyJBRQREMODSIEOH-NYADDCOESA-N
MW517.71 g/mol
LogP8.18
Rot. Bonds22

About [3-(nitrooxymethyl)phenyl] (Z,8R)-8,9-diethyl-12-oxononadec-5-enoate

[3-(nitrooxymethyl)phenyl] (Z,8R)-8,9-diethyl-12-oxononadec-5-enoate (PubChem CID 143078696) has the molecular formula C30H47NO6 and a molecular weight of 517.71 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] (Z,8R)-8,9-diethyl-12-oxononadec-5-enoate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl] (Z,8R)-8,9-diethyl-12-oxononadec-5-enoate
PubChem CID143078696
Molecular FormulaC30H47NO6
Molecular Weight517.71 g/mol
Exact Mass517.34
IUPAC Name[3-(nitrooxymethyl)phenyl] (Z,8R)-8,9-diethyl-12-oxononadec-5-enoate
SMILESCCCCCCCC(=O)CCC(CC)[C@H](CC)C/C=C\CCCC(=O)Oc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C30H47NO6/c1-4-7-8-9-13-18-28(32)22-21-27(6-3)26(5-2)17-12-10-11-14-20-30(33)37-29-19-15-16-25(23-29)24-36-31(34)35/h10,12,15-16,19,23,26-27H,4-9,11,13-14,17-18,20-22,24H2,1-3H3/b12-10-/t26-,27?/m1/s1
InChIKeyJBRQREMODSIEOH-NYADDCOESA-N
XLogP8.18
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-ethylphenyl) nonanoate
CID 91711448
[3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate
CID 143381328
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606
[3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
CID 90761445
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
[2-(nitrooxymethyl)phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate
CID 90913198
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
(3-carbonochloridoylphenyl) undecanoate
CID 141114189
(3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 135188325
[3-(nitrooxymethyl)phenyl]methyl 2-[[(Z)-hept-5-enoyl]amino]acetate
CID 143381043

Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl] (Z,8R)-8,9-diethyl-12-oxononadec-5-enoate?
The IUPAC name of [3-(nitrooxymethyl)phenyl] (Z,8R)-8,9-diethyl-12-oxononadec-5-enoate (CID 143078696) is [3-(nitrooxymethyl)phenyl] (Z,8R)-8,9-diethyl-12-oxononadec-5-enoate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl] (Z,8R)-8,9-diethyl-12-oxononadec-5-enoate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl] (Z,8R)-8,9-diethyl-12-oxononadec-5-enoate is CCCCCCCC(=O)CCC(CC)[C@H](CC)C/C=C\CCCC(=O)Oc1cccc(CO[N+](=O)[O-])c1.
What is the InChIKey of [3-(nitrooxymethyl)phenyl] (Z,8R)-8,9-diethyl-12-oxononadec-5-enoate?
The InChIKey is JBRQREMODSIEOH-NYADDCOESA-N. The full InChI is InChI=1S/C30H47NO6/c1-4-7-8-9-13-18-28(32)22-21-27(6-3)26(5-2)17-12-10-11-14-20-30(33)37-29-19-15-16-25(23-29)24-36-31(34)35/h10,12,15-16,19,23,26-27H,4-9,11,13-14,17-18,20-22,24H2,1-3H3/b12-10-/t26-,27?/m1/s1.
What are the key properties of [3-(nitrooxymethyl)phenyl] (Z,8R)-8,9-diethyl-12-oxononadec-5-enoate?
[3-(nitrooxymethyl)phenyl] (Z,8R)-8,9-diethyl-12-oxononadec-5-enoate has a molecular weight of 517.71 g/mol, XLogP of 8.18, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl] (Z,8R)-8,9-diethyl-12-oxononadec-5-enoate is sourced from PubChem (CID 143078696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).