(3-hydroxy-3-nitropropyl) hexanoate

C9H17NO5 — CID 90072024

IUPAC(3-hydroxy-3-nitropropyl) hexanoate
SMILESCCCCCC(=O)OCCC(O)[N+](=O)[O-]
InChIInChI=1S/C9H17NO5/c1-2-3-4-5-9(12)15-7-6-8(11)10(13)14/h8,11H,2-7H2,1H3
InChIKeyVHDZOGQDDZZSMZ-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.10
Rot. Bonds8

About (3-hydroxy-3-nitropropyl) hexanoate

(3-hydroxy-3-nitropropyl) hexanoate (PubChem CID 90072024) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is (3-hydroxy-3-nitropropyl) hexanoate.

Molecular Properties

Compound Name(3-hydroxy-3-nitropropyl) hexanoate
PubChem CID90072024
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name(3-hydroxy-3-nitropropyl) hexanoate
SMILESCCCCCC(=O)OCCC(O)[N+](=O)[O-]
InChIInChI=1S/C9H17NO5/c1-2-3-4-5-9(12)15-7-6-8(11)10(13)14/h8,11H,2-7H2,1H3
InChIKeyVHDZOGQDDZZSMZ-UHFFFAOYSA-N
XLogP1.10
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,3-dihydroxypropyl octanoate
CID 57097906
3-hydroxyheptyl octanoate
CID 54307243
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
3-nitrooxypropyl heptanoate
CID 143381439
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
2-henicosanoyloxyethyl henicosanoate
CID 54483902
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
pentyl hexanoate
CID 10886
bis(3-butylheptyl) hexanedioate
CID 170341681

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-nitropropyl) hexanoate?
The IUPAC name of (3-hydroxy-3-nitropropyl) hexanoate (CID 90072024) is (3-hydroxy-3-nitropropyl) hexanoate.
What is the SMILES notation for (3-hydroxy-3-nitropropyl) hexanoate?
The canonical SMILES for (3-hydroxy-3-nitropropyl) hexanoate is CCCCCC(=O)OCCC(O)[N+](=O)[O-].
What is the InChIKey of (3-hydroxy-3-nitropropyl) hexanoate?
The InChIKey is VHDZOGQDDZZSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-2-3-4-5-9(12)15-7-6-8(11)10(13)14/h8,11H,2-7H2,1H3.
What are the key properties of (3-hydroxy-3-nitropropyl) hexanoate?
(3-hydroxy-3-nitropropyl) hexanoate has a molecular weight of 219.24 g/mol, XLogP of 1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-nitropropyl) hexanoate is sourced from PubChem (CID 90072024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).