4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate

C25H44N2O7 — CID 175343909

IUPAC4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC.O=[N+]([O-])C1([N+](=O)[O-])C=CC(O)=CC1
InChIInChI=1S/C19H38O2.C6H6N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;9-5-1-3-6(4-2-5,7(10)11)8(12)13/h3-18H2,1-2H3;1-3,9H,4H2
InChIKeyLJXACJPKFLLPHG-UHFFFAOYSA-N
MW484.63 g/mol
LogP7.06
Rot. Bonds18

About 4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate

4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate (PubChem CID 175343909) has the molecular formula C25H44N2O7 and a molecular weight of 484.63 g/mol. Its IUPAC name is 4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate.

Molecular Properties

Compound Name4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate
PubChem CID175343909
Molecular FormulaC25H44N2O7
Molecular Weight484.63 g/mol
Exact Mass484.31
IUPAC Name4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC.O=[N+]([O-])C1([N+](=O)[O-])C=CC(O)=CC1
InChIInChI=1S/C19H38O2.C6H6N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;9-5-1-3-6(4-2-5,7(10)11)8(12)13/h3-18H2,1-2H3;1-3,9H,4H2
InChIKeyLJXACJPKFLLPHG-UHFFFAOYSA-N
XLogP7.06
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
N-(1-butyl-4-hydroxycyclohexa-2,4-dien-1-yl)octadecanamide
CID 150841676
dodecanoic acid;methyl hexadecanoate
CID 172688235
decanoic acid;methyl hexanoate
CID 160741081
potassium;hydride;methyl octadecanoate
CID 175153010

Frequently Asked Questions

What is the IUPAC name of 4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate?
The IUPAC name of 4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate (CID 175343909) is 4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate.
What is the SMILES notation for 4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate?
The canonical SMILES for 4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC.O=[N+]([O-])C1([N+](=O)[O-])C=CC(O)=CC1.
What is the InChIKey of 4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate?
The InChIKey is LJXACJPKFLLPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2.C6H6N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;9-5-1-3-6(4-2-5,7(10)11)8(12)13/h3-18H2,1-2H3;1-3,9H,4H2.
What are the key properties of 4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate?
4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate has a molecular weight of 484.63 g/mol, XLogP of 7.06, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dinitrocyclohexa-1,5-dien-1-ol;methyl octadecanoate is sourced from PubChem (CID 175343909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).