(2-methyl-3-nitrosopropyl) tetradecanoate

C18H35NO3 — CID 143412481

IUPAC(2-methyl-3-nitrosopropyl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(C)CN=O
InChIInChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(20)22-16-17(2)15-19-21/h17H,3-16H2,1-2H3
InChIKeyKGTDSNJWZMUKHY-UHFFFAOYSA-N
MW313.48 g/mol
LogP5.63
Rot. Bonds16

About (2-methyl-3-nitrosopropyl) tetradecanoate

(2-methyl-3-nitrosopropyl) tetradecanoate (PubChem CID 143412481) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is (2-methyl-3-nitrosopropyl) tetradecanoate.

Molecular Properties

Compound Name(2-methyl-3-nitrosopropyl) tetradecanoate
PubChem CID143412481
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name(2-methyl-3-nitrosopropyl) tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(C)CN=O
InChIInChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(20)22-16-17(2)15-19-21/h17H,3-16H2,1-2H3
InChIKeyKGTDSNJWZMUKHY-UHFFFAOYSA-N
XLogP5.63
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.48
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
2-methylundecyl undecanoate
CID 71429255
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
bis(2-methylpentyl) heptanedioate
CID 91718408
2-hydroxypropyl tricosanoate
CID 102118698
bis(2-methylnonyl) butanedioate
CID 87342717
10-O-(2-methylbutyl) 1-O-tridecyl decanedioate
CID 91729215
1-O-hexyl 7-O-(2-methylbutyl) heptanedioate
CID 91718165
2,4-dimethylheptyl dodecanoate
CID 177339662
7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate
CID 91718393
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-nitrosopropyl) tetradecanoate?
The IUPAC name of (2-methyl-3-nitrosopropyl) tetradecanoate (CID 143412481) is (2-methyl-3-nitrosopropyl) tetradecanoate.
What is the SMILES notation for (2-methyl-3-nitrosopropyl) tetradecanoate?
The canonical SMILES for (2-methyl-3-nitrosopropyl) tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(C)CN=O.
What is the InChIKey of (2-methyl-3-nitrosopropyl) tetradecanoate?
The InChIKey is KGTDSNJWZMUKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(20)22-16-17(2)15-19-21/h17H,3-16H2,1-2H3.
What are the key properties of (2-methyl-3-nitrosopropyl) tetradecanoate?
(2-methyl-3-nitrosopropyl) tetradecanoate has a molecular weight of 313.48 g/mol, XLogP of 5.63, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-nitrosopropyl) tetradecanoate is sourced from PubChem (CID 143412481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).