(2R,3S)-3-methyl-3-tridecyloxirane-2-carbaldehyde

C17H32O2 — CID 134880863

IUPAC(2R,3S)-3-methyl-3-tridecyloxirane-2-carbaldehyde
SMILESCCCCCCCCCCCCC[C@]1(C)O[C@H]1C=O
InChIInChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)16(15-18)19-17/h15-16H,3-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyGBMQORXNVWVTNX-IRXDYDNUSA-N
MW268.44 g/mol
LogP5.04
Rot. Bonds13

About (2R,3S)-3-methyl-3-tridecyloxirane-2-carbaldehyde

(2R,3S)-3-methyl-3-tridecyloxirane-2-carbaldehyde (PubChem CID 134880863) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is (2R,3S)-3-methyl-3-tridecyloxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3S)-3-methyl-3-tridecyloxirane-2-carbaldehyde
PubChem CID134880863
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name(2R,3S)-3-methyl-3-tridecyloxirane-2-carbaldehyde
SMILESCCCCCCCCCCCCC[C@]1(C)O[C@H]1C=O
InChIInChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)16(15-18)19-17/h15-16H,3-14H2,1-2H3/t16-,17-/m0/s1
InChIKeyGBMQORXNVWVTNX-IRXDYDNUSA-N
XLogP5.04
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-methyl-3-tridecyloxirane-2-carbaldehyde?
The IUPAC name of (2R,3S)-3-methyl-3-tridecyloxirane-2-carbaldehyde (CID 134880863) is (2R,3S)-3-methyl-3-tridecyloxirane-2-carbaldehyde.
What is the SMILES notation for (2R,3S)-3-methyl-3-tridecyloxirane-2-carbaldehyde?
The canonical SMILES for (2R,3S)-3-methyl-3-tridecyloxirane-2-carbaldehyde is CCCCCCCCCCCCC[C@]1(C)O[C@H]1C=O.
What is the InChIKey of (2R,3S)-3-methyl-3-tridecyloxirane-2-carbaldehyde?
The InChIKey is GBMQORXNVWVTNX-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)16(15-18)19-17/h15-16H,3-14H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of (2R,3S)-3-methyl-3-tridecyloxirane-2-carbaldehyde?
(2R,3S)-3-methyl-3-tridecyloxirane-2-carbaldehyde has a molecular weight of 268.44 g/mol, XLogP of 5.04, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-methyl-3-tridecyloxirane-2-carbaldehyde is sourced from PubChem (CID 134880863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).