(3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate

C18H25NO6 — CID 19930653

IUPAC(3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate
SMILESCCCCCCCCCC(=O)OCc1cc(C=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25NO6/c1-2-3-4-5-6-7-8-9-17(21)25-13-14-10-15(12-20)18(22)16(11-14)19(23)24/h10-12,22H,2-9,13H2,1H3
InChIKeyCMCHBSSCLQAKSK-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.30
Rot. Bonds12

About (3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate

(3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate (PubChem CID 19930653) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate.

Molecular Properties

Compound Name(3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate
PubChem CID19930653
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name(3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate
SMILESCCCCCCCCCC(=O)OCc1cc(C=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25NO6/c1-2-3-4-5-6-7-8-9-17(21)25-13-14-10-15(12-20)18(22)16(11-14)19(23)24/h10-12,22H,2-9,13H2,1H3
InChIKeyCMCHBSSCLQAKSK-UHFFFAOYSA-N
XLogP4.30
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate
CID 91721353
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
1-O-ethyl 5-O-[(4-methyl-3,5-dinitrophenyl)methyl] pentanedioate
CID 91718095
10-O-[(4-chloro-3-nitrophenyl)methyl] 1-O-propyl decanedioate
CID 91725339
1-O-heptyl 4-O-[(4-methoxy-3-nitrophenyl)methyl] butanedioate
CID 91702725
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
CID 91725565
(3,5-dihexylphenyl)methyl 8-aminooctanoate
CID 169107640
benzyl heptadecanoate
CID 522569
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
(4-propylphenyl)methyl decanoate
CID 23119708
(3,4-dibromophenyl)methyl tetradecanoate
CID 23119739
(3,4-dichlorophenyl)methyl docosanoate
CID 90980389

Frequently Asked Questions

What is the IUPAC name of (3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate?
The IUPAC name of (3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate (CID 19930653) is (3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate.
What is the SMILES notation for (3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate?
The canonical SMILES for (3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate is CCCCCCCCCC(=O)OCc1cc(C=O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of (3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate?
The InChIKey is CMCHBSSCLQAKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-2-3-4-5-6-7-8-9-17(21)25-13-14-10-15(12-20)18(22)16(11-14)19(23)24/h10-12,22H,2-9,13H2,1H3.
What are the key properties of (3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate?
(3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate has a molecular weight of 351.40 g/mol, XLogP of 4.30, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-4-hydroxy-5-nitrophenyl)methyl decanoate is sourced from PubChem (CID 19930653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).