(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal

C20H31NO3 — CID 138973271

IUPAC(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
SMILESCCCCCCCCCC[C@@H](C=O)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-10-15-19(17-22)20(16-21(23)24)18-13-11-9-12-14-18/h9,11-14,17,19-20H,2-8,10,15-16H2,1H3/t19-,20+/m0/s1
InChIKeyPAWJEJIEMFVDKC-VQTJNVASSA-N
MW333.47 g/mol
LogP5.39
Rot. Bonds14

About (2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal

(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal (PubChem CID 138973271) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is (2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal.

Molecular Properties

Compound Name(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
PubChem CID138973271
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
SMILESCCCCCCCCCC[C@@H](C=O)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-10-15-19(17-22)20(16-21(23)24)18-13-11-9-12-14-18/h9,11-14,17,19-20H,2-8,10,15-16H2,1H3/t19-,20+/m0/s1
InChIKeyPAWJEJIEMFVDKC-VQTJNVASSA-N
XLogP5.39
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.47
LogP ≤ 55.39
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal?
The IUPAC name of (2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal (CID 138973271) is (2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal.
What is the SMILES notation for (2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal?
The canonical SMILES for (2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal is CCCCCCCCCC[C@@H](C=O)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal?
The InChIKey is PAWJEJIEMFVDKC-VQTJNVASSA-N. The full InChI is InChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-10-15-19(17-22)20(16-21(23)24)18-13-11-9-12-14-18/h9,11-14,17,19-20H,2-8,10,15-16H2,1H3/t19-,20+/m0/s1.
What are the key properties of (2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal?
(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal has a molecular weight of 333.47 g/mol, XLogP of 5.39, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal is sourced from PubChem (CID 138973271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).