(4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate

C18H23NO4 — CID 10781739

IUPAC(4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate
SMILESCCCCCCC/C=C/C=C/C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23NO4/c1-2-3-4-5-6-7-8-9-10-11-18(20)23-17-14-12-16(13-15-17)19(21)22/h8-15H,2-7H2,1H3/b9-8+,11-10+
InChIKeyDHNCWGHWKIUHQS-BNFZFUHLSA-N
MW317.38 g/mol
LogP4.97
Rot. Bonds10

About (4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate

(4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate (PubChem CID 10781739) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate.

Molecular Properties

Compound Name(4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate
PubChem CID10781739
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate
SMILESCCCCCCC/C=C/C=C/C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23NO4/c1-2-3-4-5-6-7-8-9-10-11-18(20)23-17-14-12-16(13-15-17)19(21)22/h8-15H,2-7H2,1H3/b9-8+,11-10+
InChIKeyDHNCWGHWKIUHQS-BNFZFUHLSA-N
XLogP4.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate?
The IUPAC name of (4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate (CID 10781739) is (4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate.
What is the SMILES notation for (4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate?
The canonical SMILES for (4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate is CCCCCCC/C=C/C=C/C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate?
The InChIKey is DHNCWGHWKIUHQS-BNFZFUHLSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-3-4-5-6-7-8-9-10-11-18(20)23-17-14-12-16(13-15-17)19(21)22/h8-15H,2-7H2,1H3/b9-8+,11-10+.
What are the key properties of (4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate?
(4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate has a molecular weight of 317.38 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate is sourced from PubChem (CID 10781739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).