(2E)-2-[(4-nitrophenyl)methylidene]decanal

C17H23NO3 — CID 15437773

IUPAC(2E)-2-[(4-nitrophenyl)methylidene]decanal
SMILESCCCCCCCC/C(C=O)=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H23NO3/c1-2-3-4-5-6-7-8-16(14-19)13-15-9-11-17(12-10-15)18(20)21/h9-14H,2-8H2,1H3/b16-13+
InChIKeyTUKJBCKCKNOMSO-DTQAZKPQSA-N
MW289.38 g/mol
LogP4.93
Rot. Bonds10

About (2E)-2-[(4-nitrophenyl)methylidene]decanal

(2E)-2-[(4-nitrophenyl)methylidene]decanal (PubChem CID 15437773) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (2E)-2-[(4-nitrophenyl)methylidene]decanal.

Molecular Properties

Compound Name(2E)-2-[(4-nitrophenyl)methylidene]decanal
PubChem CID15437773
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(2E)-2-[(4-nitrophenyl)methylidene]decanal
SMILESCCCCCCCC/C(C=O)=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H23NO3/c1-2-3-4-5-6-7-8-16(14-19)13-15-9-11-17(12-10-15)18(20)21/h9-14H,2-8H2,1H3/b16-13+
InChIKeyTUKJBCKCKNOMSO-DTQAZKPQSA-N
XLogP4.93
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.93
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(4-nitrophenyl)methylidene]-3-oxooctanoic acid
CID 23004142
(2E)-2-[(4-fluorophenyl)methylidene]heptanal
CID 135262924
(E)-1-(4-nitrophenyl)octadec-1-en-3-one
CID 122364810
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
4-nitro-N-octadecanoylbenzamide
CID 102032095
(4-nitrophenyl) hexacosanoate
CID 10907416
dodecanoic acid;nitrobenzene;zinc
CID 174895076
N-methyl-N-(4-nitrophenyl)octanamide
CID 71368131
(E)-3-(4-nitrophenyl)-N-octyl-2-phenylprop-2-enamide
CID 13036252
N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 6261423

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-nitrophenyl)methylidene]decanal?
The IUPAC name of (2E)-2-[(4-nitrophenyl)methylidene]decanal (CID 15437773) is (2E)-2-[(4-nitrophenyl)methylidene]decanal.
What is the SMILES notation for (2E)-2-[(4-nitrophenyl)methylidene]decanal?
The canonical SMILES for (2E)-2-[(4-nitrophenyl)methylidene]decanal is CCCCCCCC/C(C=O)=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2E)-2-[(4-nitrophenyl)methylidene]decanal?
The InChIKey is TUKJBCKCKNOMSO-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-3-4-5-6-7-8-16(14-19)13-15-9-11-17(12-10-15)18(20)21/h9-14H,2-8H2,1H3/b16-13+.
What are the key properties of (2E)-2-[(4-nitrophenyl)methylidene]decanal?
(2E)-2-[(4-nitrophenyl)methylidene]decanal has a molecular weight of 289.38 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-nitrophenyl)methylidene]decanal is sourced from PubChem (CID 15437773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).