acetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane

C15H28O3 — CID 91305808

IUPACacetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane
SMILESC(CCCCC1CO1)CCCCC1CO1.CC=O
InChIInChI=1S/C13H24O2.C2H4O/c1(2-4-6-8-12-10-14-12)3-5-7-9-13-11-15-13;1-2-3/h12-13H,1-11H2;2H,1H3
InChIKeyKVISNNGLAVOHQB-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.50
Rot. Bonds10

About acetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane

acetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane (PubChem CID 91305808) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is acetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane.

Molecular Properties

Compound Nameacetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane
PubChem CID91305808
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Nameacetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane
SMILESC(CCCCC1CO1)CCCCC1CO1.CC=O
InChIInChI=1S/C13H24O2.C2H4O/c1(2-4-6-8-12-10-14-12)3-5-7-9-13-11-15-13;1-2-3/h12-13H,1-11H2;2H,1H3
InChIKeyKVISNNGLAVOHQB-UHFFFAOYSA-N
XLogP3.50
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[14-[(2S)-oxiran-2-yl]tetradecyl]oxirane
CID 92538674
2-methyl-8-(oxiran-2-yl)octanal
CID 101153303
2-tetratetracontyloxirane
CID 102093754
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-hexadecyloxirane;tetradecane
CID 174899291
(2R)-2-pentyloxirane
CID 11147691
ethene;2-hexadecyloxirane
CID 174880180
4-(oxiran-2-yl)butyl formate
CID 140743474

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane?
The IUPAC name of acetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane (CID 91305808) is acetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane.
What is the SMILES notation for acetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane?
The canonical SMILES for acetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane is C(CCCCC1CO1)CCCCC1CO1.CC=O.
What is the InChIKey of acetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane?
The InChIKey is KVISNNGLAVOHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2.C2H4O/c1(2-4-6-8-12-10-14-12)3-5-7-9-13-11-15-13;1-2-3/h12-13H,1-11H2;2H,1H3.
What are the key properties of acetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane?
acetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane has a molecular weight of 256.39 g/mol, XLogP of 3.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-[9-(oxiran-2-yl)nonyl]oxirane is sourced from PubChem (CID 91305808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).