(2R,3S)-3-[(2R)-octadecan-2-yl]oxirane-2-carbaldehyde

C21H40O2 — CID 45378421

IUPAC(2R,3S)-3-[(2R)-octadecan-2-yl]oxirane-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCC[C@@H](C)[C@@H]1O[C@H]1C=O
InChIInChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)21-20(18-22)23-21/h18-21H,3-17H2,1-2H3/t19-,20+,21+/m1/s1
InChIKeyKEFHYDWMANAILP-HKBOAZHASA-N
MW324.55 g/mol
LogP6.46
Rot. Bonds17

About (2R,3S)-3-[(2R)-octadecan-2-yl]oxirane-2-carbaldehyde

(2R,3S)-3-[(2R)-octadecan-2-yl]oxirane-2-carbaldehyde (PubChem CID 45378421) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is (2R,3S)-3-[(2R)-octadecan-2-yl]oxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S)-3-[(2R)-octadecan-2-yl]oxirane-2-carbaldehyde
PubChem CID45378421
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name(2R,3S)-3-[(2R)-octadecan-2-yl]oxirane-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCC[C@@H](C)[C@@H]1O[C@H]1C=O
InChIInChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)21-20(18-22)23-21/h18-21H,3-17H2,1-2H3/t19-,20+,21+/m1/s1
InChIKeyKEFHYDWMANAILP-HKBOAZHASA-N
XLogP6.46
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.46
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,3S)-3-nonyloxirane-2-carbaldehyde
CID 11138087
(2R,3R)-3-hexyloxirane-2-carbaldehyde
CID 101237658
(3S)-3-pentyloxirane-2-carbaldehyde
CID 161456396
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-undecan-2-yloxolane-3,4-diol
CID 89443137
2-methyldodecanal
CID 87784106
2-hexan-2-yl-3-nonan-5-yloxirane
CID 123413596
(3R,4S,5R)-2-docosan-2-yloxane-3,4,5-triol
CID 70482325
(3R,4S,5R)-2-hexadecan-2-yloxane-3,4,5-triol
CID 70482565
octan-2-ylcyclopropane
CID 18968125
2-undecylpropanedial
CID 20505732
[(2R,3R,4R,5R)-3,4-dioctoxy-5-undec-10-en-2-yloxolan-2-yl]methanol
CID 140687762
2-(2,3-dimethyltridecyl)oxirane
CID 56626269

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(2R)-octadecan-2-yl]oxirane-2-carbaldehyde?
The IUPAC name of (2R,3S)-3-[(2R)-octadecan-2-yl]oxirane-2-carbaldehyde (CID 45378421) is (2R,3S)-3-[(2R)-octadecan-2-yl]oxirane-2-carbaldehyde.
What is the SMILES notation for (2R,3S)-3-[(2R)-octadecan-2-yl]oxirane-2-carbaldehyde?
The canonical SMILES for (2R,3S)-3-[(2R)-octadecan-2-yl]oxirane-2-carbaldehyde is CCCCCCCCCCCCCCCC[C@@H](C)[C@@H]1O[C@H]1C=O.
What is the InChIKey of (2R,3S)-3-[(2R)-octadecan-2-yl]oxirane-2-carbaldehyde?
The InChIKey is KEFHYDWMANAILP-HKBOAZHASA-N. The full InChI is InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)21-20(18-22)23-21/h18-21H,3-17H2,1-2H3/t19-,20+,21+/m1/s1.
What are the key properties of (2R,3S)-3-[(2R)-octadecan-2-yl]oxirane-2-carbaldehyde?
(2R,3S)-3-[(2R)-octadecan-2-yl]oxirane-2-carbaldehyde has a molecular weight of 324.55 g/mol, XLogP of 6.46, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(2R)-octadecan-2-yl]oxirane-2-carbaldehyde is sourced from PubChem (CID 45378421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).