9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite

C26H51NO5 — CID 174364520

IUPAC9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite
SMILESCCCCCCC(C)ON=O.CCCCCCCC1OC1CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O3.C8H17NO2/c1-2-3-4-7-10-13-16-17(21-16)14-11-8-5-6-9-12-15-18(19)20;1-3-4-5-6-7-8(2)11-9-10/h16-17H,2-15H2,1H3,(H,19,20);8H,3-7H2,1-2H3
InChIKeyDURLIRFPDJPCDL-UHFFFAOYSA-N
MW457.70 g/mol
LogP8.36
Rot. Bonds22

About 9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite

9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite (PubChem CID 174364520) has the molecular formula C26H51NO5 and a molecular weight of 457.70 g/mol. Its IUPAC name is 9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite.

Molecular Properties

Compound Name9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite
PubChem CID174364520
Molecular FormulaC26H51NO5
Molecular Weight457.70 g/mol
Exact Mass457.38
IUPAC Name9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite
SMILESCCCCCCC(C)ON=O.CCCCCCCC1OC1CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O3.C8H17NO2/c1-2-3-4-7-10-13-16-17(21-16)14-11-8-5-6-9-12-15-18(19)20;1-3-4-5-6-7-8(2)11-9-10/h16-17H,2-15H2,1H3,(H,19,20);8H,3-7H2,1-2H3
InChIKeyDURLIRFPDJPCDL-UHFFFAOYSA-N
XLogP8.36
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.70
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

9-[(2S,3S)-3-heptyloxiran-2-yl]nonanoic acid
CID 98092610
iron;bis(8-(3-octyloxiran-2-yl)octanoic acid)
CID 153323059
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
CID 656738
8-[3-[(2R)-2-hydroxyoctyl]oxiran-2-yl]octanoic acid
CID 88778431
carboxy hydrogen carbonate;octan-2-yl nitrite
CID 174521360
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
8-[(3R)-3-(7-carboxyheptyl)oxiran-2-yl]octanoic acid
CID 87164539
17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid
CID 118711036
18-[(2R,3S)-3-ethyloxiran-2-yl]octadecanoic acid
CID 118711037
(Z)-13-[(2R,3S)-3-pentyloxiran-2-yl]tridec-5-enoic acid
CID 35026353
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913

Frequently Asked Questions

What is the IUPAC name of 9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite?
The IUPAC name of 9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite (CID 174364520) is 9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite.
What is the SMILES notation for 9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite?
The canonical SMILES for 9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite is CCCCCCC(C)ON=O.CCCCCCCC1OC1CCCCCCCCC(=O)O.
What is the InChIKey of 9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite?
The InChIKey is DURLIRFPDJPCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3.C8H17NO2/c1-2-3-4-7-10-13-16-17(21-16)14-11-8-5-6-9-12-15-18(19)20;1-3-4-5-6-7-8(2)11-9-10/h16-17H,2-15H2,1H3,(H,19,20);8H,3-7H2,1-2H3.
What are the key properties of 9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite?
9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite has a molecular weight of 457.70 g/mol, XLogP of 8.36, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite is sourced from PubChem (CID 174364520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).