(2R)-2-[(1S)-2-nitro-1-phenylethyl]undec-10-enal

C19H27NO3 — CID 102598002

IUPAC(2R)-2-[(1S)-2-nitro-1-phenylethyl]undec-10-enal
SMILESC=CCCCCCCC[C@@H](C=O)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H27NO3/c1-2-3-4-5-6-7-9-14-18(16-21)19(15-20(22)23)17-12-10-8-11-13-17/h2,8,10-13,16,18-19H,1,3-7,9,14-15H2/t18-,19+/m0/s1
InChIKeyDXYVGNJPJKSVQG-RBUKOAKNSA-N
MW317.43 g/mol
LogP4.78
Rot. Bonds13

About (2R)-2-[(1S)-2-nitro-1-phenylethyl]undec-10-enal

(2R)-2-[(1S)-2-nitro-1-phenylethyl]undec-10-enal (PubChem CID 102598002) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2R)-2-[(1S)-2-nitro-1-phenylethyl]undec-10-enal.

Molecular Properties

Compound Name(2R)-2-[(1S)-2-nitro-1-phenylethyl]undec-10-enal
PubChem CID102598002
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(2R)-2-[(1S)-2-nitro-1-phenylethyl]undec-10-enal
SMILESC=CCCCCCCC[C@@H](C=O)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H27NO3/c1-2-3-4-5-6-7-9-14-18(16-21)19(15-20(22)23)17-12-10-8-11-13-17/h2,8,10-13,16,18-19H,1,3-7,9,14-15H2/t18-,19+/m0/s1
InChIKeyDXYVGNJPJKSVQG-RBUKOAKNSA-N
XLogP4.78
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.78
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': 'isolated_alkene', '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]undec-10-enal?
The IUPAC name of (2R)-2-[(1S)-2-nitro-1-phenylethyl]undec-10-enal (CID 102598002) is (2R)-2-[(1S)-2-nitro-1-phenylethyl]undec-10-enal.
What is the SMILES notation for (2R)-2-[(1S)-2-nitro-1-phenylethyl]undec-10-enal?
The canonical SMILES for (2R)-2-[(1S)-2-nitro-1-phenylethyl]undec-10-enal is C=CCCCCCCC[C@@H](C=O)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2R)-2-[(1S)-2-nitro-1-phenylethyl]undec-10-enal?
The InChIKey is DXYVGNJPJKSVQG-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H27NO3/c1-2-3-4-5-6-7-9-14-18(16-21)19(15-20(22)23)17-12-10-8-11-13-17/h2,8,10-13,16,18-19H,1,3-7,9,14-15H2/t18-,19+/m0/s1.
What are the key properties of (2R)-2-[(1S)-2-nitro-1-phenylethyl]undec-10-enal?
(2R)-2-[(1S)-2-nitro-1-phenylethyl]undec-10-enal has a molecular weight of 317.43 g/mol, XLogP of 4.78, 13 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]undec-10-enal is sourced from PubChem (CID 102598002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).