3-nitrooxypropyl heptanoate

C10H19NO5 — CID 143381439

IUPAC3-nitrooxypropyl heptanoate
SMILESCCCCCCC(=O)OCCCO[N+](=O)[O-]
InChIInChI=1S/C10H19NO5/c1-2-3-4-5-7-10(12)15-8-6-9-16-11(13)14/h2-9H2,1H3
InChIKeyWEJWXUAUGFVMJS-UHFFFAOYSA-N
MW233.26 g/mol
LogP2.10
Rot. Bonds10

About 3-nitrooxypropyl heptanoate

3-nitrooxypropyl heptanoate (PubChem CID 143381439) has the molecular formula C10H19NO5 and a molecular weight of 233.26 g/mol. Its IUPAC name is 3-nitrooxypropyl heptanoate.

Molecular Properties

Compound Name3-nitrooxypropyl heptanoate
PubChem CID143381439
Molecular FormulaC10H19NO5
Molecular Weight233.26 g/mol
Exact Mass233.13
IUPAC Name3-nitrooxypropyl heptanoate
SMILESCCCCCCC(=O)OCCCO[N+](=O)[O-]
InChIInChI=1S/C10H19NO5/c1-2-3-4-5-7-10(12)15-8-6-9-16-11(13)14/h2-9H2,1H3
InChIKeyWEJWXUAUGFVMJS-UHFFFAOYSA-N
XLogP2.10
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

3-hexadecanoyloxypropyl heptadecanoate
CID 54138820
2-(2-nitrooxyethylsulfanyl)ethyl hexanoate
CID 143381481
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448
didodecyl heptanedioate
CID 91742004
tetradecyl nonanoate
CID 19767258
7-O-decyl 1-O-heptyl heptanedioate
CID 91718231
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092

Frequently Asked Questions

What is the IUPAC name of 3-nitrooxypropyl heptanoate?
The IUPAC name of 3-nitrooxypropyl heptanoate (CID 143381439) is 3-nitrooxypropyl heptanoate.
What is the SMILES notation for 3-nitrooxypropyl heptanoate?
The canonical SMILES for 3-nitrooxypropyl heptanoate is CCCCCCC(=O)OCCCO[N+](=O)[O-].
What is the InChIKey of 3-nitrooxypropyl heptanoate?
The InChIKey is WEJWXUAUGFVMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5/c1-2-3-4-5-7-10(12)15-8-6-9-16-11(13)14/h2-9H2,1H3.
What are the key properties of 3-nitrooxypropyl heptanoate?
3-nitrooxypropyl heptanoate has a molecular weight of 233.26 g/mol, XLogP of 2.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrooxypropyl heptanoate is sourced from PubChem (CID 143381439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).