(2R,3S)-3-nonyloxirane-2-carbaldehyde

C12H22O2 — CID 11138087

IUPAC(2R,3S)-3-nonyloxirane-2-carbaldehyde
SMILESCCCCCCCCC[C@@H]1O[C@H]1C=O
InChIInChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-11-12(10-13)14-11/h10-12H,2-9H2,1H3/t11-,12-/m0/s1
InChIKeyWJEHBSHUBXDAJC-RYUDHWBXSA-N
MW198.31 g/mol
LogP3.09
Rot. Bonds9

About (2R,3S)-3-nonyloxirane-2-carbaldehyde

(2R,3S)-3-nonyloxirane-2-carbaldehyde (PubChem CID 11138087) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (2R,3S)-3-nonyloxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S)-3-nonyloxirane-2-carbaldehyde
PubChem CID11138087
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(2R,3S)-3-nonyloxirane-2-carbaldehyde
SMILESCCCCCCCCC[C@@H]1O[C@H]1C=O
InChIInChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-11-12(10-13)14-11/h10-12H,2-9H2,1H3/t11-,12-/m0/s1
InChIKeyWJEHBSHUBXDAJC-RYUDHWBXSA-N
XLogP3.09
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,3R)-3-hexyloxirane-2-carbaldehyde
CID 101237658
(3S)-3-pentyloxirane-2-carbaldehyde
CID 161456396
(2R,3R)-3-propyloxirane-2-carbaldehyde
CID 101237657
sodium;deuteriomethanethiol;(2R)-2-ethenyl-3-pentyloxirane;hydride;(2S)-3-pentyloxirane-2-carbaldehyde
CID 160571115
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
CID 14238905
methyl (E)-3-[(2S,3S)-3-hexyloxiran-2-yl]prop-2-enoate
CID 101237655
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
(2S,3S)-2,3-dioctyloxirane
CID 71399050
2-hexyl-3-pentadecyloxirane
CID 21447526
2-heptyl-3-octyloxirane
CID 57269313
8-(3-octyloxiran-2-yl)octanal
CID 87656072
methyl 6-(3-formyloxiran-2-yl)hexanoate
CID 156679498

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-nonyloxirane-2-carbaldehyde?
The IUPAC name of (2R,3S)-3-nonyloxirane-2-carbaldehyde (CID 11138087) is (2R,3S)-3-nonyloxirane-2-carbaldehyde.
What is the SMILES notation for (2R,3S)-3-nonyloxirane-2-carbaldehyde?
The canonical SMILES for (2R,3S)-3-nonyloxirane-2-carbaldehyde is CCCCCCCCC[C@@H]1O[C@H]1C=O.
What is the InChIKey of (2R,3S)-3-nonyloxirane-2-carbaldehyde?
The InChIKey is WJEHBSHUBXDAJC-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-11-12(10-13)14-11/h10-12H,2-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of (2R,3S)-3-nonyloxirane-2-carbaldehyde?
(2R,3S)-3-nonyloxirane-2-carbaldehyde has a molecular weight of 198.31 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-nonyloxirane-2-carbaldehyde is sourced from PubChem (CID 11138087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).